CFam Chemical Families Database
BIDD Pharmainformatics Databases
You are searching for "CFAMM00265943" 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 CFAMM00265943
Family CFFID2341 Beta-secretase 1 Inhibitor KMI-172 Family
Superfamily CFSID1298 Beta-secretase 1 and Caspase-4 Binder Superfamily
Class CFCAD608 Class 608
External ID DNC007744 External Source TTD
PubChem CID 44431062 Functional Category Investigative Drug
Molecule Name KMI-172
IUPAC Name (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2R,3R)-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Synonyms CHEMBL239383;DNC007744
InChi InChI=1S/C47H66N8O16S/c1-24(2)20-31(51-45(68)38(25(3)4)55-41(64)29(48)16-18-35(56)57)44(67)54-34(23-72-28-14-10-7-11-15-28)39(62)46(69)52-32(22-37(60)61)43(66)49-26(5)40(63)50-30(17-19-36(58)59)42(65)53-33(47(70)71)21-27-12-8-6-9-13-27/h6-15,24-26,29-34,38-39,62H,16-23,48H2,1-5H3,(H,49,66)(H,50,63)(H,51,68)(H,52,69)(H,53,65)(H,54,67)(H,55,64)(H,56,57)(H,58,59)(H,60,61)(H,70,71)/t26-,29-,30-,31-,32-,33-,34-,38-,39+/m0/s1
Formula C47H66N8O16S Molecular Weight 1031.14
Cross Link CHEMBL239383

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).

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National University of Singapore, Singapore

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