Non-peptidic Macrocycle Database

MC-3516

Name
Unique ID		MC-3516
Original ID		BRD-K65415660 (Over et al., 2016)
Common Name
Structure Representations
InchiKey		NTDYEOQLFHPYHB-JFJGCWECSA-N
Isomeric SMILES		C[C@H]1CC(=O)N[C@@H](c2ccccc2)C/C=C\C[C@H](c2ccc3c(c2)OCO3)NC1=O
SMILES (Ring)		C1=CCCNCCCCNCC1
Permeability
Assay		Caco-2
Endpoint		ER
Value		0.53
Unit
Standardized Value		0.53
Molecule Descriptors
MW (Da)	406.48	NRotB	2
HBA	4	Kier Index (Φ)	6.02
HBD	2	AR	0.50
cLogP	3.81	Fsp³	0.33
TPSA (Å²)	76.66	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	5.22	58.20	7.13
MC-3519	424.54	2	2	5.22	58.20	7.13
MC-3520	424.54	2	2	5.22	58.20	7.13
MC-3521	424.54	2	2	5.22	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-3516	Caco-2	Papp AB	76.82	10^-6 cm/s	-4.12	(Over et al., 2016)
	MC-3516	Caco-2	Papp BA	40.76	10^-6 cm/s	-4.39	(Over et al., 2016)

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