CFam Chemical Families Database
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You are searching for "CFAMM00172948" in compound.

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CFAM Mol ID CFAMM00172948
Family CFFCD837 Eluxadoline family
Superfamily CFSCD739 Eluxadoline Superfamily
Class CFCAD546 Class 546
External ID DNCL003527 External Source TTD
PubChem CID 11250029 Functional Category Clinical Trial Drug
Molecule Name Eluxadoline
IUPAC Name 5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
Synonyms CHEMBL2159122;Eluxadoline (USAN);Eluxadoline [USAN];JNJ-27018966;864821-90-9;UNII-45TPJ4MBQ1;SureCN12971682;D10403;Benzoic acid, 5-((((2S)-2-amino-3-(4-(aminocarbonyl)-2,6-dimethylphenyl)-1-oxopropyl)((1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl)amino)methyl)-2-methoxy-
InChi InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1
InChiKey QFNHIDANIVGXPE-FNZWTVRRSA-N
Formula C32H35N5O5 Molecular Weight 569.65
Cross Link CHEMBL2159122
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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