Details of the Drug

General Information of Drug (ID: DMP8VO6)

Drug Name
SM-131
Synonyms CHEMBL514738
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 462.6
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C27H34N4O3
IUPAC Name
(3S,6S,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N,N-diphenyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
Canonical SMILES
CC[C@@H](C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)N(C3=CC=CC=C3)C4=CC=CC=C4)NC
InChI
InChI=1S/C27H34N4O3/c1-3-22(28-2)25(32)29-23-16-10-15-21-17-18-24(31(21)26(23)33)27(34)30(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,21-24,28H,3,10,15-18H2,1-2H3,(H,29,32)/t21-,22-,23-,24-/m0/s1
InChIKey
MIWHOUGMEANWCH-ZJZGAYNASA-N
Cross-matching ID
PubChem CID
44589292
ChEBI ID
CHEMBL514738
TTD ID
D0BW7P
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Apoptosis-2 messenger RNA (BIRC3 mRNA) TTAIWZN BIRC3_HUMAN Inhibitor [1]
XIAP messenger RNA (XIAP mRNA) TTK3WBU XIAP_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design, synthesis, and evaluation of tricyclic, conformationally constrained small-molecule mimetics of second mitochondria-derived activator of ca... J Med Chem. 2008 Dec 11;51(23):7352-5.