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]
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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
CAS Number: 128253-31-6
UNII: JXH6X663L0
DrugBank ID: DB16346
TTD ID: D0S6VB

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.