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]
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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

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]

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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.