Non-peptidic Macrocycle Database

MC-3520

Name
Unique ID		MC-3520
Original ID		BRD-K35064926 (Over et al., 2016)
Common Name
Structure Representations
InchiKey		GPBYDCUKLUJVJM-SZDDETFJSA-N
Isomeric SMILES		O=C1C[C@@H](c2ccccc2)C(=O)N[C@@H](c2ccccc2)C/C=C\C[C@@H](c2ccccc2)N1
SMILES (Ring)		C1=CCCNCCCCNCC1
Permeability
Assay		Caco-2
Endpoint		ER
Value		0.48
Unit
Standardized Value		0.48
Molecule Descriptors
MW (Da)	424.54	NRotB	3
HBA	2	Kier Index (Φ)	7.13
HBD	2	AR	0.50
cLogP	5.23	Fsp³	0.21
TPSA (Å²)	58.20	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-3515	406.48	4	2	3.81	76.66	6.02
MC-3516	406.48	4	2	3.81	76.66	6.02
MC-3517	406.48	4	2	3.81	76.66	6.02
MC-3518	424.54	2	2	5.23	58.20	7.13
MC-3519	424.54	2	2	5.23	58.20	7.13
MC-3520	424.54	2	2	5.23	58.20	7.13
MC-3521	424.54	2	2	5.23	58.20	7.13
MC-3522	519.04	4	2	5.90	76.66	8.86
MC-3529	528.60	6	2	4.97	95.12	8.01
MC-3530	486.54	4	2	5.09	76.66	6.98

Select	Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
	MC-3520	Caco-2	Papp BA	27.91	10^-6 cm/s	-4.55	(Over et al., 2016)
	MC-3520	Caco-2	Papp AB	58.45	10^-6 cm/s	-4.23	(Over et al., 2016)

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