CFam Chemical Families Database
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You are searching for "CFAMM00330161" in compound.

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CFAM Mol ID CFAMM00330161
Family CFFBM2071 Thymidylate synthase inhibitor AC1LAB82 family
Superfamily CFSBM78 Thymidylate synthase Binder Superfamily
Class CFCCD440 Class 1253
External ID CHEMBL340842 External Source CHEMBL
PubChem CID 484915 Functional Category Bioactive
Molecule Name AC1LAB8T
IUPAC Name 2-[[4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-8-(methanesulfonamido)-8-oxooctanoic acid
Synonyms CTK5J0723;CHEBI:307425;AG-K-51066;2-[(1-{[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-fluoro-phenyl}-methanoyl)-amino]-8-methanesulfonylamino-8-oxo-octanoic acid;2-[(2-fluoro-4-{[(4-hydroxy-2,7-dimethylquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}benzoyl)amino]-8-[(methylsulfonyl)amino]-8-oxooctanoic acid;2-[[4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-8-(methanesulfonamido)-8-oxooctanoic acid
InChi InChI=1S/C30H34FN5O7S/c1-5-13-36(17-20-15-23-26(14-18(20)2)32-19(3)33-29(23)39)21-11-12-22(24(31)16-21)28(38)34-25(30(40)41)9-7-6-8-10-27(37)35-44(4,42)43/h1,11-12,14-16,25H,6-10,13,17H2,2-4H3,(H,34,38)(H,35,37)(H,40,41)(H,32,33,39)
InChiKey XRYRATXFPWVXKF-UHFFFAOYSA-N
Formula C30H34FN5O7S Molecular Weight 627.68
Cross Link CHEMBL340842
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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