Non-peptidic Macrocycle Database

MC-0053

Name
Unique ID		MC-0053
Original ID		11 (Pennington et al., 2021)
Common Name
Structure Representations
InchiKey		AKMLTVSJWBZHEA-UHFFFAOYSA-N
Isomeric SMILES		CS(=O)(=O)NC1CCCN2C(=O)COc3c(F)cccc3C3CCC(CC3)OCC12
SMILES (Ring)		C1CCCOCCNCCOCC1
Permeability
Assay		MDCK
Endpoint		ER
Value		5.5
Unit
Standardized Value		5.50
Molecule Descriptors
MW (Da)	440.54	NRotB	2
HBA	5	Kier Index (Φ)	6.31
HBD	1	AR	0.23
cLogP	2.17	Fsp³	0.67
TPSA (Å²)	84.94	MRS	13
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-0046	422.55	5	1	2.03	84.94	6.13
MC-0049	408.56	5	1	2.50	67.87	6.25
MC-0050	408.52	5	1	1.64	84.94	5.62
MC-0051	424.52	6	1	1.22	94.17	6.10
MC-0053	440.54	5	1	2.17	84.94	6.31
MC-0054	458.53	5	1	2.31	84.94	6.50
MC-0055	426.55	5	1	2.64	67.87	6.44
MC-0057	423.54	6	1	1.43	97.83	6.08
MC-0058	409.51	6	1	1.04	97.83	5.57
MC-0059	450.60	5	1	2.81	84.94	6.34
MC-0060	436.57	5	1	2.42	84.94	6.36
MC-0061	394.54	5	1	2.11	67.87	5.73
MC-0062	458.53	5	1	2.62	84.94	6.24
MC-0063	426.51	5	1	1.78	84.94	5.81
MC-0064	444.50	5	1	1.92	84.94	6.00
MC-0065	436.62	5	1	3.28	67.87	6.45
MC-0066	423.54	6	1	1.43	97.83	6.08
MC-0067	423.54	6	1	1.43	97.83	6.08
MC-0068	423.54	6	1	1.43	97.83	6.08
MC-0069	422.59	5	1	2.89	67.87	6.49
MC-0070	440.54	5	1	2.17	84.94	6.31
MC-0071	462.55	5	1	2.31	84.94	5.14
MC-0072	456.99	5	1	2.68	84.94	6.58
MC-0073	494.51	5	1	2.90	84.94	6.62
MC-0074	444.50	5	1	2.23	84.94	5.76
MC-0075	480.48	5	1	2.51	84.94	6.14
MC-0076	424.52	7	1	0.82	110.72	6.03
MC-0077	424.52	7	1	0.82	110.72	6.03
MC-0078	501.44	5	1	2.79	84.94	6.72
MC-0079	444.54	5	1	2.78	67.87	6.62
MC-0080	410.58	5	1	2.50	67.87	5.49
MC-0081	443.01	5	1	3.16	67.87	6.71
MC-0082	422.59	5	1	2.89	67.87	6.49
MC-0083	441.52	6	1	1.56	97.83	6.26
MC-0084	409.55	6	1	1.90	80.76	6.20

Select	Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
	MC-0053	MDCK	Papp AB	2.2	10^-6 cm/s	-5.66	(Pennington et al., 2021)

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