Details of the Drug

General Information of Drug (ID: DMLK3I9)

Drug Name
VPC32183
Synonyms compound 10t [PMID: 15125924]
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 602.7
Logarithm of the Partition Coefficient (xlogp) 7.7
Rotatable Bond Count (rotbonds) 24
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C33H51N2O6P
IUPAC Name
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propyl] dihydrogen phosphate
Canonical SMILES
CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@H](CC1=CC=C(C=C1)OCC2=CN=CC=C2)COP(=O)(O)O
InChI
InChI=1S/C33H51N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-33(36)35-31(28-41-42(37,38)39)25-29-20-22-32(23-21-29)40-27-30-18-17-24-34-26-30/h9-10,17-18,20-24,26,31H,2-8,11-16,19,25,27-28H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t31-/m1/s1
InChIKey
KMTDWYLEJRZIJN-HWNQJZBBSA-N
Cross-matching ID
PubChem CID
44392752
TTD ID
D0S6CW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lysophosphatidate-3 receptor (LPAR3) TTE2YJR LPAR3_HUMAN Antagonist [1]
Lysophosphatidic acid receptor 1 (LPAR1) TTQ6S1K LPAR1_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Lysophosphatidic acid receptor 1 (LPAR1) DTT LPAR1 6.48E-01 -0.04 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Initial structure-activity relationships of lysophosphatidic acid receptor antagonists: discovery of a high-affinity LPA1/LPA3 receptor antagonist. Bioorg Med Chem Lett. 2004 Jun 7;14(11):2735-40.