Non-peptidic Macrocycle Database

MC-1904

Name
Unique ID		MC-1904
Original ID		BAS_57285889 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey		MAYIVJQLQKNDRF-UHFFFAOYSA-N
Isomeric SMILES		COc1ccc(C)cc1S(=O)(=O)N1CCN(CC(=O)N2CCCCOCC(O)C(O)C(OC)CN(C(C)=O)CC2CC(C)C)CC1
SMILES (Ring)		C1CCNCCNCCCCOCC1
Permeability
Assay		PAMPA
Endpoint		Log Peff
Value		-6.796
Unit
Standardized Value		-6.80
Molecule Descriptors
MW (Da)	670.87	NRotB	8
HBA	10	Kier Index (Φ)	14.68
HBD	2	AR	0.00
cLogP	0.95	Fsp³	0.75
TPSA (Å²)	157.77	MRS	14
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-0166	608.80	8	2	2.08	106.02	14.27
MC-0207	509.64	8	4	0.49	131.80	13.15
MC-0356	595.75	8	2	2.17	112.01	14.08
MC-0558	568.73	8	4	1.52	151.58	15.59
MC-0608	551.70	7	3	2.06	111.57	13.07
MC-0646	595.75	8	2	2.17	112.01	14.08
MC-0653	573.71	7	3	2.83	125.56	13.15
MC-0671	518.66	7	5	0.63	152.35	10.90
MC-0688	465.59	7	4	0.36	136.56	11.22
MC-0701	573.71	7	3	2.83	125.56	13.15
MC-0977	559.53	6	2	3.65	99.54	13.35
MC-1109	564.68	9	2	1.69	127.23	12.67
MC-1301	538.66	7	2	2.10	108.77	13.88
MC-1305	589.56	7	2	3.27	108.77	14.74
MC-1339	616.78	8	2	2.63	115.67	14.62
MC-1410	570.70	6	2	3.77	99.54	12.93
MC-1441	649.60	6	2	4.53	99.54	13.60
MC-1502	534.65	8	2	2.07	118.00	11.39
MC-1559	520.67	7	2	1.97	108.77	13.81
MC-1592	630.75	8	2	3.79	118.00	14.26
MC-1650	584.73	6	2	4.08	99.54	13.12
MC-1653	538.66	7	2	2.10	108.77	13.88
MC-1672	543.08	6	2	3.13	99.54	12.97
MC-1707	576.73	7	2	3.83	127.78	12.74
MC-1719	569.54	6	2	3.10	99.54	13.08
MC-1723	490.53	7	4	0.43	139.22	9.91
MC-1741	504.67	6	2	2.65	99.54	12.57
MC-1770	536.71	8	2	1.19	115.67	14.16
MC-1791	490.64	6	2	2.34	99.54	12.40
MC-1815	639.59	6	2	5.08	99.54	13.89
MC-1868	534.69	7	2	2.27	108.77	13.96
MC-1870	508.63	6	2	2.48	99.54	12.49
MC-1904	670.87	10	2	0.95	157.77	14.68
MC-1924	508.63	6	2	2.48	99.54	12.49
MC-2007	569.72	8	2	1.64	112.01	15.00
MC-2060	477.53	7	3	0.64	115.47	9.17
MC-2141	573.10	7	2	2.76	108.77	14.35
MC-2191	599.56	7	2	2.73	108.77	14.49
MC-2193	504.56	8	3	0.44	128.36	10.12
MC-2320	568.56	6	3	2.72	110.54	11.20
MC-2333	496.67	7	2	2.40	127.78	12.20
MC-2398	550.69	8	2	2.36	118.00	13.73
MC-2470	521.61	8	3	1.47	151.67	10.50
MC-2572	588.69	6	2	3.91	99.54	13.06
MC-2702	558.64	6	2	3.36	99.54	12.89
MC-2723	518.56	6	3	1.84	110.54	10.70
MC-2729	569.46	6	3	3.01	110.54	11.51
MC-2731	614.71	8	2	3.50	118.00	12.13
MC-2819	623.14	6	2	4.56	99.54	13.53
MC-2828	580.72	9	2	1.98	127.23	15.12
MC-2900	526.70	8	2	2.03	137.01	13.61
MC-2991	588.69	6	2	3.91	99.54	13.06
MC-3041	514.59	6	3	2.01	110.54	10.76
MC-3107	464.49	7	4	0.03	139.22	8.89
MC-3160	638.70	6	2	4.79	99.54	13.53
MC-3187	553.00	6	3	2.50	110.54	11.17
MC-3319	553.67	8	3	0.73	123.01	12.08
MC-3323	481.55	8	3	0.76	151.67	9.27
MC-3340	562.75	8	2	1.45	106.02	13.12
MC-3363	588.66	7	2	2.98	108.77	14.22

Select	Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
	MC-1904	PAMPA	Log Peff	-6.699		-6.70	(Rzepiela et al., 2022)

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