Details of the Drug

General Information of Drug (ID: DMI3K2D)

Drug Name
SSR-162369
Indication
Disease Entry ICD 11 Status REF
Type-2 diabetes 5A11 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 459.6
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C27H33N5O2
IUPAC Name
8-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-4-yl]-3-methyl-7-(3-methylbut-2-enyl)-2-methylidene-1-phenacylpurin-6-one
Canonical SMILES
CC(=CCN1C(=NC2=C1C(=O)N(C(=C)N2C)CC(=O)C3=CC=CC=C3)C4CC[C@@H]5[C@H]4CCN5)C
InChI
InChI=1S/C27H33N5O2/c1-17(2)13-15-31-24-26(29-25(31)21-10-11-22-20(21)12-14-28-22)30(4)18(3)32(27(24)34)16-23(33)19-8-6-5-7-9-19/h5-9,13,20-22,28H,3,10-12,14-16H2,1-2,4H3/t20-,21?,22+/m0/s1
InChIKey
PBLJWGCWKPKYPH-JAFNVKOHSA-N
Cross-matching ID
PubChem CID
56603733
TTD ID
D0X5ZO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dipeptidyl peptidase 4 (DPP-4) TTDIGC1 DPP4_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Type-2 diabetes
ICD Disease Classification 5A11
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dipeptidyl peptidase 4 (DPP-4) DTT DPP4 9.54E-01 -0.27 -1.85
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800022199)
2 Emerging drug candidates of dipeptidyl peptidase IV (DPP IV) inhibitor class for the treatment of Type 2 Diabetes. Curr Drug Targets. 2009 Jan;10(1):71-87.