Non-peptidic Macrocycle Database

MC-4487

Name
Unique ID		MC-4487
Original ID		CHEMBL4644510 (Yang et al., 2020)
Common Name
Structure Representations
InchiKey		ZRPCOHHQTYPQOU-YKAGIRRDSA-N
Isomeric SMILES		COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1ncc-2[nH]1
SMILES (Ring)		C1CCCNCCCNCCC1
Permeability
Assay		Caco-2
Endpoint		P_app BA
Value		238
Unit		nm/s
Standardized Value		-4.62
Molecule Descriptors
MW (Da)	588.01	NRotB	3
HBA	6	Kier Index (Φ)	8.11
HBD	3	AR	0.25
cLogP	6.57	Fsp³	0.36
TPSA (Å²)	125.65	MRS	12
Unique ID: ID for each unique molecule in this dataset; Original ID: The name or ID in original source; Standaridized value: Logarithmic values for permeability values (unit 10^-6 cm/s), original data with sign '<' or '>' were removed during data standardization
Abbreviations: MW (Da): Molecular Weight; HBA: Hydrogen bond acceptor; HBD: Hydrogen bond donor; cLogP: Calculated lipophilicity; TPSA: Topological polar surface area; NRotB: Number of rotatable bonds; Φ: Kier flexibility Index: Fsp³: fraction of sp³ carbon atoms; MRS: macrocyclic ring size; AR: Amide ratio;

Name	MW(Da)	HBA	HBD	cLogP	TPSA(Å²)	Kier Index (Φ)
MC-0161	518.75	4	1	5.61	55.89	10.36
MC-0169	413.61	3	0	4.70	43.86	8.32
MC-0175	457.66	4	1	4.45	64.09	9.75
MC-0176	445.65	4	2	4.35	72.88	10.66
MC-0177	464.65	4	1	5.81	65.54	9.63
MC-0178	427.56	4	2	4.51	53.60	9.31
MC-0184	520.72	6	0	4.60	72.88	10.10
MC-0200	459.68	4	2	4.60	72.88	11.35
MC-0202	450.63	4	1	5.42	65.54	9.01
MC-0205	479.66	4	2	4.55	72.88	10.30
MC-0217	413.61	3	1	4.89	52.65	8.32
MC-0232	456.63	4	2	5.74	57.26	8.69
MC-0235	486.70	5	1	3.60	67.33	11.01
MC-0242	449.64	3	0	5.49	43.86	9.07
MC-0246	476.59	4	1	5.97	50.80	8.74
MC-0249	427.63	3	0	5.09	43.86	8.94
MC-0254	459.68	4	2	4.74	72.88	12.48
MC-0255	499.70	5	1	4.22	73.32	10.19
MC-0257	431.56	3	1	5.90	45.23	7.28
MC-0260	442.56	4	2	4.55	88.32	7.47
MC-0271	464.65	4	1	5.81	65.54	9.63
MC-0278	447.62	5	3	2.94	93.11	11.14
MC-0284	359.56	3	2	4.80	44.37	8.43
MC-0297	443.59	4	1	5.77	54.46	7.74
MC-0301	473.70	4	2	4.99	72.88	12.05
MC-0302	436.60	5	2	4.62	66.49	8.51
MC-0308	401.60	3	1	4.60	52.65	9.15
MC-0310	443.63	4	1	4.06	64.09	9.12
MC-0316	459.68	4	2	4.60	72.88	11.35
MC-0317	479.62	4	1	6.37	54.46	7.89
MC-0329	479.66	4	2	4.92	72.88	10.30
MC-0335	484.73	4	0	5.02	47.10	10.60
MC-0340	400.53	4	1	4.84	58.12	6.83
MC-0342	506.70	6	0	4.21	72.88	9.50
MC-0345	487.68	5	2	4.12	82.11	11.01
MC-0351	431.62	4	2	3.96	72.88	9.98
MC-0357	429.65	3	0	5.33	43.86	10.52
MC-0361	457.66	4	1	4.90	61.88	10.20
MC-0362	463.67	3	0	5.53	43.86	9.70
MC-0363	471.64	5	1	3.89	71.11	9.36
MC-0364	428.58	4	1	2.79	72.96	8.07
MC-0369	442.65	4	0	3.99	47.10	9.12
MC-0373	464.61	5	1	4.63	74.77	8.66
MC-0376	450.63	4	1	5.42	65.54	9.01
MC-0388	457.62	4	1	6.24	54.46	8.69
MC-0390	471.64	5	1	3.58	73.32	8.98
MC-0392	368.48	5	1	3.18	67.35	7.30
MC-0398	485.67	5	1	3.83	73.32	9.58
MC-0399	442.56	4	2	4.55	88.32	7.47
MC-0409	492.69	5	0	2.93	81.24	9.12
MC-0411	519.73	5	0	5.21	59.99	10.16
MC-0413	455.64	4	1	4.34	64.09	7.75
MC-0420	471.69	4	0	5.10	53.09	9.96
MC-0421	457.66	4	0	4.71	53.09	9.33
MC-0422	451.61	4	1	5.48	61.88	8.89
MC-0426	431.62	4	1	3.92	64.09	10.48
MC-0431	429.60	4	1	3.67	64.09	8.50
MC-0435	394.56	4	2	5.18	57.26	7.64
MC-0436	465.64	4	2	4.68	72.88	9.66
MC-0440	470.70	4	0	4.63	47.10	9.96
MC-0443	447.58	5	1	5.42	67.60	7.78
MC-0444	493.69	4	1	5.10	64.09	10.95
MC-0445	513.77	5	0	4.17	50.34	11.87
MC-0455	436.60	4	1	5.17	65.54	8.39
MC-0457	415.62	3	1	5.13	52.65	9.83
MC-0470	478.64	5	1	4.94	74.77	8.88
MC-0478	507.72	4	2	5.18	72.88	11.62
MC-0480	392.55	4	1	4.38	48.47	6.78
MC-0484	429.60	4	1	4.12	61.88	8.90
MC-0497	471.69	4	1	4.70	64.09	10.39
MC-0499	545.77	4	0	6.08	53.09	10.28
MC-0506	473.66	5	2	3.88	82.11	11.32
MC-0510	483.70	4	1	4.98	64.09	8.87
MC-0515	447.62	5	2	2.89	84.32	10.62
MC-0526	403.57	4	1	3.28	64.09	9.11
MC-0530	470.61	5	1	2.56	82.19	8.56
MC-0539	457.66	4	1	4.45	64.09	9.75
MC-0545	433.59	5	2	2.64	84.32	9.94
MC-0547	424.58	4	1	5.18	50.80	9.38
MC-0554	443.63	4	1	4.37	61.88	9.54
MC-0556	470.66	5	0	3.37	56.33	8.98
MC-0557	457.66	4	1	4.76	61.88	10.20
MC-0560	471.69	4	1	4.70	64.09	10.39
MC-0562	503.73	3	0	6.45	43.86	9.79
MC-0572	457.66	4	1	4.45	64.09	9.75
MC-0574	485.67	5	1	3.83	73.32	9.58
MC-0577	429.65	3	1	5.24	52.65	10.52
MC-0580	417.59	4	2	3.57	72.88	9.79
MC-0583	497.68	5	1	4.11	73.32	8.28
MC-0584	423.60	4	1	4.40	44.81	9.38
MC-0594	443.63	4	0	4.32	53.09	9.54
MC-0596	436.60	4	1	5.17	65.54	8.39
MC-0600	412.55	3	1	5.54	41.57	7.86
MC-0601	432.57	6	2	4.57	75.08	7.17
MC-0602	367.49	4	1	3.78	54.46	7.36
MC-0605	429.60	4	1	4.12	61.88	8.90
MC-0607	408.59	4	2	5.38	57.26	8.69
MC-0612	491.68	5	0	4.57	59.99	8.97
MC-0613	445.65	4	2	4.35	72.88	11.75
MC-0615	401.55	4	1	3.03	64.09	7.30
MC-0618	478.64	5	1	4.94	74.77	8.88
MC-0619	491.68	4	0	5.26	53.09	9.54
MC-0621	413.61	3	1	4.74	52.65	8.32
MC-0625	546.80	4	1	6.25	55.89	11.61
MC-0630	451.97	3	1	6.24	45.23	7.51
MC-0638	498.71	5	0	4.15	56.33	9.80
MC-0639	493.69	4	2	5.32	72.88	10.95
MC-0648	465.64	4	1	5.72	61.88	9.52
MC-0654	415.62	3	0	4.94	43.86	9.83
MC-0660	457.62	4	1	6.24	54.46	8.31
MC-0664	429.60	4	1	3.81	64.09	8.50
MC-0672	470.70	4	0	4.63	47.10	10.39
MC-0679	445.65	4	2	4.21	72.88	10.66
MC-0681	403.57	5	2	3.56	62.83	9.25
MC-0685	427.59	4	1	3.88	61.88	7.62
MC-0686	415.62	3	1	4.85	52.65	9.83
MC-0690	500.68	6	1	2.74	76.56	10.16
MC-0700	400.51	2	1	5.68	32.34	7.37
MC-0702	485.71	4	1	5.09	64.09	11.05
MC-0703	491.72	3	0	6.17	43.86	10.99
MC-0707	527.75	6	0	3.30	59.57	10.99
MC-0710	417.59	4	1	3.53	64.09	9.79
MC-0714	493.69	4	2	4.80	72.88	10.95
MC-0719	496.74	4	0	5.30	47.10	9.83
MC-0722	564.75	5	0	5.08	56.33	10.41
MC-0724	536.74	4	0	5.56	47.10	10.52
MC-0733	399.58	3	1	4.35	52.65	7.70
MC-0735	399.58	3	0	4.45	43.86	7.70
MC-0736	507.68	5	2	4.45	82.11	10.11
MC-0737	465.64	6	1	3.55	60.94	9.30
MC-0741	500.73	5	0	4.26	56.33	11.68
MC-0742	442.65	4	1	4.04	55.89	9.12
MC-0745	473.66	5	2	3.73	82.11	10.35
MC-0750	492.67	6	0	3.97	72.88	8.91
MC-0754	456.68	4	0	4.24	47.10	9.75
MC-0755	398.51	6	1	3.18	76.58	7.95
MC-0766	445.60	5	2	3.10	82.11	9.50
MC-0771	469.67	4	1	4.59	64.09	8.30
MC-0775	456.68	4	0	4.24	47.10	9.75
MC-0780	498.07	4	1	5.89	61.88	9.18
MC-0788	443.63	4	0	4.46	53.09	8.72
MC-0790	499.74	5	0	3.78	50.34	11.21
MC-0793	429.65	3	1	5.38	52.65	10.52
MC-0796	417.55	4	1	4.94	54.46	7.28
MC-0797	457.66	4	1	4.31	64.09	9.75
MC-0805	517.76	3	0	6.70	43.86	10.40
MC-0808	414.55	4	1	5.15	58.12	7.05
MC-0809	385.51	5	1	3.99	67.60	7.23
MC-0810	429.57	5	2	5.23	70.15	7.46
MC-0816	461.65	5	2	3.28	84.32	11.31
MC-0819	429.57	5	2	4.79	70.15	7.82
MC-0822	431.62	4	1	3.92	64.09	10.48
MC-0824	443.68	3	1	5.77	52.65	11.22
MC-0832	400.53	4	1	4.84	58.12	6.83
MC-0836	461.60	6	3	2.07	102.34	10.12
MC-0839	457.62	4	1	6.24	54.46	8.69
MC-0842	429.57	5	2	5.23	70.15	7.46
MC-0844	443.63	4	1	4.06	64.09	9.12
MC-0846	431.54	6	1	4.25	80.24	7.40
MC-0850	429.60	4	0	3.93	53.09	8.90
MC-0853	472.67	5	1	3.21	67.33	10.35
MC-0855	471.69	4	1	4.70	64.09	10.39
MC-0856	533.72	6	0	4.34	69.22	9.48
MC-0857	458.65	5	1	2.96	67.33	9.71
MC-0861	441.62	4	0	4.22	53.09	8.20
MC-0866	531.78	3	0	6.95	43.86	11.01
MC-0869	450.59	4	1	6.00	58.12	6.92
MC-0878	443.63	4	0	4.47	53.09	9.54
MC-0885	506.71	5	0	3.18	81.24	9.72
MC-0897	531.78	3	0	7.09	43.86	11.01
MC-0898	534.70	7	0	3.74	82.11	9.42
MC-0900	483.66	5	3	3.52	101.56	10.29
MC-0902	431.56	3	1	5.90	45.23	7.28
MC-0903	460.60	4	2	5.58	57.26	8.63
MC-0905	396.54	5	2	4.17	66.49	8.02
MC-0907	442.65	4	0	3.85	47.10	9.12
MC-0909	457.62	5	0	3.46	62.32	8.76
MC-0910	486.70	5	0	3.87	56.33	11.01
MC-0913	417.53	3	1	5.59	45.23	7.05
MC-0914	456.63	4	1	3.42	72.96	9.30
MC-0927	418.52	4	1	4.98	58.12	7.00
MC-0933	517.76	3	0	6.56	43.86	10.40
MC-0945	484.08	3	1	6.76	52.65	9.97
MC-0946	409.53	4	2	3.49	84.66	7.99
MC-0952	485.65	6	1	2.86	85.85	8.18
MC-0957	443.59	4	1	5.77	54.46	7.74
MC-0961	442.61	4	2	5.70	57.26	8.09
MC-0964	443.59	5	1	2.80	73.32	7.81
MC-0965	465.64	6	2	3.92	69.73	9.72
MC-0966	511.71	5	2	5.86	60.50	9.40
MC-0975	429.57	5	2	4.79	70.15	7.82
MC-0976	394.56	4	2	4.85	57.26	8.05
MC-2687	450.58	5	1	3.22	76.98	7.72
MC-4487	588.01	6	3	6.57	125.65	8.11

Select	Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
	MC-4487	Caco-2	Papp AB	38	nm/s	-5.42	(Yang et al., 2020)

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