Non-peptidic Macrocycle Database

MC-3987

Name
Unique ID		MC-3987
Original ID		CHEMBL202083 (Liederer et al., 2006)
Common Name
Structure Representations
InchiKey		CQTYKIZQGJDXFK-QFEUDJFPSA-N
Isomeric SMILES		CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O
SMILES (Ring)		C1=CCNCCNCCNCCNCCNCCOCOCC1
Permeability
Assay		Caco-2
Endpoint		P_app BA
Value		9
Unit		10^7cm/s
Standardized Value		-6.05
Molecule Descriptors
MW (Da)	727.82	NRotB	6
HBA	9	Kier Index (Φ)	14.52
HBD	6	AR	0.65
cLogP	1.90	Fsp³	0.33
TPSA (Å²)	201.26	MRS	23
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-3987	727.82	9	6	1.90	201.26	14.52
MC-4146	727.82	9	6	1.90	201.26	14.52
MC-4147	727.82	9	6	1.90	201.26	14.52
MC-4245	727.82	9	6	1.90	201.26	14.52

Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
MC-3987	Caco-2	ER	12		12.00	(Liederer et al., 2006)
MC-3987	Caco-2	ER	3.3		3.30	(Liederer et al., 2006)
MC-3987	Caco-2	ER	2.5		2.50	(Liederer et al., 2006)
MC-3987	Caco-2	ER	1.9		1.90	(Liederer et al., 2006)
MC-3987	Caco-2	Papp BA	34.5	10^7cm/s	-5.46	(Liederer et al., 2006)
MC-3987	Caco-2	Papp BA	10.9	10^7cm/s	-5.96	(Liederer et al., 2006)
MC-3987	Caco-2	Papp AB	10.4	10^7cm/s	-5.98	(Liederer et al., 2006)
MC-3987	Caco-2	Papp BA	5.9	10^7cm/s	-6.23	(Liederer et al., 2006)
MC-3987	Caco-2	Papp AB	4.8	10^7cm/s	-6.32	(Liederer et al., 2006)
MC-3987	Caco-2	Papp AB	2.4	10^7cm/s	-6.62	(Liederer et al., 2006)
MC-3987	Caco-2	Papp AB	0.94	10^7cm/s	-7.03	(Liederer et al., 2006)

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