Details of the Drug

General Information of Drug (ID: DMHFTD0)

Drug Name
Y-700
Synonyms
niraxostat; Piraxostat; Y-700; UNII-246FR6022S; CHEMBL169526; 206884-98-2; 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID; 246FR6022S; YSH; 1-(3-cyano-4-neopentyloxyphenyl) pyrazole-4-carboxylic acid; 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1h-pyrazole-4-carboxylic acid; Niraxostat [INN]; Y 700; AC1L9MN7; MLS006010327; SCHEMBL440021; ZINC7343; DTXSID70174747; AETHRPHBGJAIBT-UHFFFAOYSA-N; MolPort-005-943-250; BDBM50098068; DB03841; NCGC00263135-01; ACM206884982; SMR004701391; FT-0728443
Indication
Disease Entry ICD 11 Status REF
Gout FA25 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 299.32
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H17N3O3
IUPAC Name
1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]pyrazole-4-carboxylic acid
Canonical SMILES
CC(C)(C)COC1=C(C=C(C=C1)N2C=C(C=N2)C(=O)O)C#N
InChI
InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
InChIKey
AETHRPHBGJAIBT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
449035
CAS Number
206884-98-2
DrugBank ID
DB03841
TTD ID
D0E4FM
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Xanthine dehydrogenase/oxidase (XDH) TT7RJY8 XDH_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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 800010582)
2 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.