CFam Chemical Families Database
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You are searching for "CFAMM00251791" in compound.

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CFAM Mol ID CFAMM00251791
Family CFFID1837 Muscarinic acetylcholine receptor M1 Ligand Bo(15)pz Family
Superfamily CFSID419 5-hydroxytryptamine receptor and Muscarinic acetylcholine receptor M1 Binder Superfamily
Class CFCID292 Class 1642
External ID CHEMBL365702 External Source CHEMBL
PubChem CID 44396257 Functional Category Bioactive
Molecule Name difluoro-[(2Z)-2-[[1-methyl-5-[3-oxo-3-[[6-oxo-6-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butylamino]hexyl]amino]propyl]pyrrol-2-yl]methylidene]-5-thiophen-2-ylpyrrol-1-ium-1-yl]boron(1-)
IUPAC Name difluoro-[(2Z)-2-[[1-methyl-5-[3-oxo-3-[[6-oxo-6-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butylamino]hexyl]amino]propyl]pyrrol-2-yl]methylidene]-5-thiophen-2-ylpyrrol-1-ium-1-yl]boron(1-)
Synonyms CHEBI:412063
InChi InChI=1S/C45H54BF2N9O4S/c1-53-33(16-17-34(53)31-35-18-20-39(57(35)46(47)48)40-14-10-30-62-40)19-21-42(59)50-22-6-2-3-15-41(58)49-23-7-8-25-54-26-28-55(29-27-54)32-43(60)56-38-13-5-4-11-36(38)45(61)52-37-12-9-24-51-44(37)56/h4-5,9-14,16-18,20,24,30-31,46H,2-3,6-8,15,19,21-23,25-29,32H2,1H3,(H,49,58)(H,50,59)(H,52,61)
InChiKey PXDDSDZCUSSNAK-UHFFFAOYSA-N
Formula C45H54BF2N9O4S Molecular Weight 865.84
Cross Link CHEMBL365702
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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