Non-peptidic Macrocycle Database

MC-3598

Name
Unique ID		MC-3598
Original ID		BRD-K44119437 (Over et al., 2016)
Common Name
Structure Representations
InchiKey		RXVPCSLMNQSOJP-DPOKWSEZSA-N
Isomeric SMILES		CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C
SMILES (Ring)		C1CCNCCOCCCNC1
Permeability
Assay		Caco-2
Endpoint		ER
Value		0.26
Unit
Standardized Value		0.26
Molecule Descriptors
MW (Da)	565.59	NRotB	5
HBA	7	Kier Index (Φ)	9.09
HBD	1	AR	0.25
cLogP	4.43	Fsp³	0.50
TPSA (Å²)	89.57	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-3537	497.59	8	1	1.26	126.24	8.74
MC-3538	458.56	7	2	1.97	112.82	8.79
MC-3539	458.56	7	2	1.97	112.82	8.79
MC-3545	572.69	10	1	2.31	148.36	9.85
MC-3547	572.69	10	1	2.31	148.36	9.85
MC-3550	457.58	7	1	1.50	100.79	8.96
MC-3552	457.58	7	1	1.50	100.79	8.96
MC-3554	510.60	9	1	2.23	126.82	8.67
MC-3555	510.60	9	1	2.23	126.82	8.67
MC-3556	518.62	9	2	1.98	131.28	10.09
MC-3558	473.57	8	1	2.24	110.02	9.00
MC-3560	483.60	10	1	-0.14	144.06	8.21
MC-3563	521.66	8	1	3.73	92.95	9.86
MC-3565	521.66	8	1	3.73	92.95	9.86
MC-3572	563.70	9	3	2.77	138.84	10.45
MC-3574	563.70	9	3	2.77	138.84	10.45
MC-3576	473.57	8	1	2.07	110.02	9.41
MC-3577	417.53	8	1	-0.31	126.24	7.93
MC-3578	497.59	6	1	2.92	97.41	9.44
MC-3579	497.59	6	1	2.92	97.41	9.44
MC-3580	497.59	6	1	2.92	97.41	9.44
MC-3581	497.59	6	1	2.92	97.41	9.44
MC-3582	546.69	6	2	3.41	125.66	9.61
MC-3583	546.69	6	2	3.41	125.66	9.61
MC-3584	480.61	6	1	3.44	84.00	8.03
MC-3585	480.61	6	1	3.44	84.00	8.03
MC-3586	473.57	7	2	3.37	109.17	8.16
MC-3587	473.57	7	2	3.37	109.17	8.16
MC-3588	479.57	6	2	2.72	105.35	7.93
MC-3589	479.57	6	2	2.72	105.35	7.93
MC-3590	488.63	5	2	3.35	100.21	9.37
MC-3591	488.63	5	2	3.35	100.21	9.37
MC-3592	467.61	5	1	4.15	71.11	9.07
MC-3593	467.61	5	1	4.15	71.11	9.07
MC-3594	489.56	5	1	3.93	71.11	8.80
MC-3595	489.56	5	1	3.93	71.11	8.80
MC-3596	561.63	8	1	2.98	114.38	9.31
MC-3597	561.63	8	1	2.98	114.38	9.31
MC-3598	565.59	7	1	4.43	89.57	9.09
MC-3599	565.59	7	1	4.43	89.57	9.09
MC-3600	613.12	7	3	5.63	138.27	10.15
MC-3601	613.12	7	3	5.63	138.27	10.15
MC-3602	613.12	7	3	5.63	138.27	10.15
MC-3603	613.12	7	3	5.63	138.27	10.15
MC-3604	573.74	6	2	5.28	96.03	10.55
MC-3605	527.62	7	1	2.93	106.64	10.09
MC-3606	527.62	7	1	2.93	106.64	10.09
MC-3607	474.99	5	3	4.08	91.93	8.55
MC-3608	474.99	5	3	4.08	91.93	8.55
MC-3609	563.56	6	1	3.75	96.56	10.10
MC-3610	563.56	6	1	3.75	96.56	10.10
MC-3611	563.56	6	1	3.75	96.56	10.10
MC-3612	563.56	6	1	3.75	96.56	10.10
MC-3613	545.60	7	1	1.76	139.08	9.06
MC-3614	545.60	7	1	1.76	139.08	9.06
MC-3615	524.66	7	1	3.45	93.23	9.71
MC-3616	513.64	7	1	3.29	89.57	10.31
MC-3617	501.63	5	2	4.70	79.90	8.58
MC-3618	553.68	7	2	4.37	114.58	9.11
MC-4576	443.59	7	1	2.24	83.72	8.78
MC-4577	443.59	7	1	2.24	83.72	8.78

Select	Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
	MC-3598	Caco-2	Papp AB	48.73	10^-6 cm/s	-4.31	(Over et al., 2016)
	MC-3598	Caco-2	Papp BA	12.71	10^-6 cm/s	-4.90	(Over et al., 2016)

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