Details of the Drug

General Information of Drug (ID: DMVMT26)

Drug Name
PMID25399762-Compound-Table1-C9
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 289.69
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H9ClFN3O
IUPAC Name
N-(3-chloro-4-fluorophenyl)-1H-indazole-5-carboxamide
Canonical SMILES
C1=CC2=C(C=C1C(=O)NC3=CC(=C(C=C3)F)Cl)C=NN2
InChI
InChI=1S/C14H9ClFN3O/c15-11-6-10(2-3-12(11)16)18-14(20)8-1-4-13-9(5-8)7-17-19-13/h1-7H,(H,17,19)(H,18,20)
InChIKey
IMFUMEKCOMLOPY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
77844663
ChEBI ID
CHEMBL3317469
TTD ID
D06EIP
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel monoamine oxidase inhibitors: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):91-110.