CFam Chemical Families Database
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You are searching for "CFAMM00025243" in compound.

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CFAM Mol ID CFAMM00025243
Family CFFAD145 HIV protease Inhibitor Indinavir Family
Superfamily CFSAD136 HIV protease Inhibitor Indinavir Superfamily
Class CFCAD134 Class 134
External ID CHEMBL81671 External Source CHEMBL
PubChem CID 23644687 Functional Category Bioactive
Molecule Name Macrocyclic BACE inhibitor 1
IUPAC Name tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Synonyms
InChi InChI=1S/C37H56N6O7/c1-22(2)30(34(47)39-21-27-15-17-38-18-16-27)42-32(45)24(5)19-29(44)28(20-26-13-11-10-12-14-26)41-33(46)25(6)40-35(48)31(23(3)4)43-36(49)50-37(7,8)9/h10-18,22-25,28-31,44H,19-21H2,1-9H3,(H,39,47)(H,40,48)(H,41,46)(H,42,45)(H,43,49)/t24-,25+,28+,29+,30+,31+/m1/s1
InChiKey WWRRFQHCNOJJJP-CUTTXCQYSA-N
Formula C37H56N6O7 Molecular Weight 696.88
Cross Link CHEMBL81671
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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