Details of the Drug

General Information of Drug (ID: DMO3AJS)

Drug Name
DG031
Synonyms
Veliflapon; 128253-31-6; Bay-x-1005; Bay X 1005; DG-031; Bayx-1005; Bay X1005; UNII-JXH6X663L0; Bay-X1005; BAY 1005; DG 031; CHEMBL88712; JXH6X663L0; 2-(4-(quinolin-2-yl-methoxy)phenyl)-2-cyclopentylacetic acid; Benzeneacetic acid, alpha-cyclopentyl-4-(2-quinolinylmethoxy)-, (R)-; C23H23NO3; BAY-X 1005; (2R)-2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetic acid; Veliflapon [USAN:INN]; Velifapon; Veliflapon (USAN/INN); AC1L3X6M; MLS006010705; Benzeneacetic acid, a-cyclopentyl-4-(2-quinolinylmethoxy)-,(aR)-; GTPL5148
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Discontinued in Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 361.4
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H23NO3
IUPAC Name
(2R)-2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetic acid
Canonical SMILES
C1CCC(C1)[C@H](C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)C(=O)O
InChI
InChI=1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1
InChIKey
ZEYYDOLCHFETHQ-JOCHJYFZSA-N
Cross-matching ID
PubChem CID
123723
ChEBI ID
CHEMBL88712
CAS Number
128253-31-6
UNII
JXH6X663L0
DrugBank ID
DB16346
TTD ID
D0S6VB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 5-lipoxygenase activating protein (FLAP) TTDMBF5 AL5AP_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 12 Disease of the respiratory system
Disease Class ICD-11: CA23 Asthma
The Studied Tissue Nasal and bronchial airway
The Studied Disease Asthma [ICD-11:CA23]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Arachidonate 5-lipoxygenase activating protein (FLAP) DTT ALOX5AP 9.89E-01 -0.06 -0.05
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5148).
2 BAY x 1005 attenuates atherosclerosis in apoE/LDLR - double knockout mice. J Physiol Pharmacol. 2007 Sep;58(3):583-8.