CFam Chemical Families Database
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You are searching for "CFAMM00451370" in compound.

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CFAM Mol ID CFAMM00451370
Family CFFBM19300 Integrin alpha-4 and Integrin beta-7 inhibitor (2S)-2-[[[(2S)-1-(benzenesulfonyl)azetidin-2-yl]-(methanesulfonamido)methylidene]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid family
Superfamily CFSBM6369 Integrin alpha-4 and Integrin beta-1 Binder Superfamily 2
Class CFCBM2004 Class 5054
External ID CHEMBL74507 External Source CHEMBL
PubChem CID 44314800 Functional Category Bioactive
Molecule Name (2S)-2-[[C-[(2S)-1-(benzenesulfonyl)azetidin-2-yl]-N-(dioxepan-5-ylmethyl)carbonimidoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
IUPAC Name (2S)-2-[[C-[(2S)-1-(benzenesulfonyl)azetidin-2-yl]-N-(dioxepan-5-ylmethyl)carbonimidoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
Synonyms CHEBI:221287
InChi InChI=1S/C33H39N3O8S/c1-41-29-9-6-10-30(42-2)31(29)25-13-11-23(12-14-25)21-27(33(37)38)35-32(34-22-24-16-19-43-44-20-17-24)28-15-18-36(28)45(39,40)26-7-4-3-5-8-26/h3-14,24,27-28H,15-22H2,1-2H3,(H,34,35)(H,37,38)/t27-,28-/m0/s1
InChiKey DHPUSOIGQDLXGK-NSOVKSMOSA-N
Formula C33H39N3O8S Molecular Weight 637.74
Cross Link CHEMBL74507
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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