CFAM Mol ID	CFAMM00320119
Family	CFFBM1153 Thymidylate synthase inhibitor (2R)-2-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid family
Superfamily	CFSBM78 Thymidylate synthase Binder Superfamily
Class	CFCCD440 Class 1253
External ID	CHEMBL36721	External Source	CHEMBL
PubChem CID	44284389	Functional Category	Bioactive
Molecule Name	(2S)-2-[[(2S)-4-carboxy-2-[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanoyl]amino]pentanedioic acid
IUPAC Name	(2S)-2-[[(2S)-4-carboxy-2-[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanoyl]amino]pentanedioic acid
Synonyms
InChi	InChI=1S/C31H33N5O9/c1-4-13-36(16-19-5-10-23-22(15-19)28(40)33-18(3)32-23)21-8-6-20(7-9-21)27(39)35-25(14-17(2)30(42)43)29(41)34-24(31(44)45)11-12-26(37)38/h1,5-10,15,17,24-25H,11-14,16H2,2-3H3,(H,34,41)(H,35,39)(H,37,38)(H,42,43)(H,44,45)(H,32,33,40)/t17?,24-,25-/m0/s1
InChiKey	HOFOUIGNMYIXNN-GSIQFNFPSA-N
Formula	C31H33N5O9	Molecular Weight	619.62
Cross Link	CHEMBL36721
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

48689 visits since 2014 .........

Dr. Chen Yuzong

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

All rights reserved.