Details of the Drug

General Information of Drug (ID: DMCA8G1)

Drug Name
VTP-43742
Indication
Disease Entry ICD 11 Status REF
Psoriasis vulgaris EA90 Phase 2 [1]
Autoimmune disease 4A40-4A45 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 552.7
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C27H35F3N4O3S
IUPAC Name
(7R)-N-[(5-ethylsulfonylpyridin-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
Canonical SMILES
CCS(=O)(=O)C1=CN=C(C=C1)CNC(=O)C2=CC3=C([C@H](N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C)N=C2
InChI
InChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35)/t18?,21?,25-/m1/s1
InChIKey
XUYMIRYNRKXKOR-JBWFSBJDSA-N
Cross-matching ID
PubChem CID
118282339
TTD ID
D0VB4X
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nuclear receptor ROR-gamma (RORG) TTGV6LY RORG_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)