CFAM Mol ID	CFAMM00389470
Family	CFFBM8644 Integrin beta-1 and Integrin alpha-4 inhibitor (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid family
Superfamily	CFSBM4594 Integrin beta-1 and Integrin alpha-4 Binder Superfamily 12
Class	CFCID1105 Class 2455
External ID	CHEMBL278045	External Source	CHEMBL
PubChem CID	44324730	Functional Category	Bioactive
Molecule Name	(2S)-3-[4-[2,6-bis(2-methylpropanoyloxy)phenyl]phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
IUPAC Name	(2S)-3-[4-[2,6-bis(2-methylpropanoyloxy)phenyl]phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
Synonyms	CHEBI:248568
InChi	InChI=1S/C35H38Cl2N2O9S/c1-20(2)32(42)47-28-8-6-9-29(48-33(43)21(3)4)30(28)23-12-10-22(11-13-23)16-27(31(40)41)38-34(44)35(5)14-7-15-39(35)49(45,46)26-18-24(36)17-25(37)19-26/h6,8-13,17-21,27H,7,14-16H2,1-5H3,(H,38,44)(H,40,41)/t27-,35-/m0/s1
InChiKey	ZYGZRMMSJAKXOS-UXCMTWRGSA-N
Formula	C35H38Cl2N2O9S	Molecular Weight	733.66
Cross Link	CHEMBL278045
Structure

Statistics of CFAM Database

CFAM currently contains 490,279 molecules in 87,136 families, 34,880 superfamilies and 11,643 classes.

How to cite our database

C. Zhang, L. Tao, C. Qin, P. Zhang, S.Y. Chen, X. Zeng, F. Xu, Z. Chen, S.Y. Yang and Y.Z. CFam: A Chemical Families Database Based on Iterative Selection of Functional Seeds and Seed-Directed Compound Clustering. Nucl. Acids Res. 43 (D1): D558-D565 (2015) (First published online: November 20, 2014).

Last update by

2014.08.29

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Dr. Chen Yuzong

Deputy Director of Center for Computational Science and Engineering
Professor in Department of Pharmacy
National University of Singapore, Singapore

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