CFam Chemical Families Database
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You are searching for "CFAMM00264215" in compound.

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Click on CFAM IDs and names to search or view in CFAM, click on external IDs to view the entity in its source database.

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CFAM Mol ID CFAMM00264215
Family CFFID2280 Plasmepsin-2 Inhibitor KNI-10526 Family
Superfamily CFSID1675 Plasmepsin-2 Binder Superfamily
Class CFCID1060 Class 2410
External ID CHEMBL366433 External Source CHEMBL
PubChem CID 500871 Functional Category Bioactive
Molecule Name AC1L9TVU
IUPAC Name isoquinolin-5-ylmethyl N-[(2R)-1-[[(2S,3S)-4-[benzyl-[[2-(2,6-dimethylphenoxy)acetyl]amino]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
Synonyms .S,.beta.S)-;CHEBI:389947;KNI-1289;Benzenebutanoic acid, .alpha.-hydroxy-.beta.-[[(2R)-2-[[(5-isoquinolinylmethoxy)carbonyl]amino]-3-(methylthio)-1-oxopropyl]amino]-, 2-[2-(2,6-dimethylphenoxy)acetyl]-1-(phenylmethyl)hydrazide, (.alpha;isoquinolin-5-ylmethyl N-[(2R)-1-[[(2S,3S)-4-[benzyl-[[2-(2,6-dimethylphenoxy)acetyl]amino]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
InChi InChI=1S/C42H45N5O7S/c1-28-12-10-13-29(2)39(28)53-26-37(48)46-47(24-31-16-8-5-9-17-31)41(51)38(49)35(22-30-14-6-4-7-15-30)44-40(50)36(27-55-3)45-42(52)54-25-33-19-11-18-32-23-43-21-20-34(32)33/h4-21,23,35-36,38,49H,22,24-27H2,1-3H3,(H,44,50)(H,45,52)(H,46,48)/t35-,36-,38-/m0/s1
InChiKey YGNMRRZJWHABRJ-LYDQXETESA-N
Formula C42H45N5O7S Molecular Weight 763.90
Cross Link CHEMBL366433
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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