Details of the Drug

General Information of Drug (ID: DMH1VCE)

Drug Name
2-(2-cyclopentylidenehydrazinyl)-4-phenylthiazole
Synonyms
CHEMBL386941; AC1LBKTO; 2-(2-cyclopentylidenehydrazinyl)-4-phenylthiazole; SCHEMBL18998987; WUSIIHCESPBBHG-UHFFFAOYSA-N; MolPort-002-698-743; ZINC7350034; BDBM50326626; STK673148; AKOS005593088; MCULE-7323011972; Cyclopentanone, (4-phenyl-2-thiazolyl)hydrazone; N-(cyclopentylideneamino)-4-phenyl-thiazol-2-amine; 1-cyclopentylidene-2-(4-phenylthiazol-2-yl)hydrazine; N-(cyclopentylideneamino)-4-phenyl-1,3-thiazol-2-amine; A1355/0061138; Cyclopentanone ((2Z)-4-phenyl-1,3-thiazol-2(3H)-ylidene)hydrazone #
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 257.36
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H15N3S
IUPAC Name
N-(cyclopentylideneamino)-4-phenyl-1,3-thiazol-2-amine
Canonical SMILES
C1CCC(=NNC2=NC(=CS2)C3=CC=CC=C3)C1
InChI
InChI=1S/C14H15N3S/c1-2-6-11(7-3-1)13-10-18-14(15-13)17-16-12-8-4-5-9-12/h1-3,6-7,10H,4-5,8-9H2,(H,15,17)
InChIKey
WUSIIHCESPBBHG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
584447
ChEBI ID
CHEMBL386941
TTD ID
D00WVG
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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 A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [1]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]
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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
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
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References

1 Synthesis, semipreparative HPLC separation, biological evaluation, and 3D-QSAR of hydrazothiazole derivatives as human monoamine oxidase B inhibitors. Bioorg Med Chem. 2010 Jul 15;18(14):5063-70.