Details of the Drug

General Information of Drug (ID: DMIFARP)

Drug Name
1-(3-(4-chlorophenyl)propyl)-1H-imidazole
Synonyms CHEMBL213493; 1-(3-(4-chlorophenyl)propyl)-1H-imidazole; 1-[3-(4-Chlorophenyl)propyl]-1H-imidazole; 1H-Imidazole,1-[3-(4-chlorophenyl)propyl]-; SCHEMBL20570009; BDBM50191792
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) 220.7
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C12H13ClN2
IUPAC Name
1-[3-(4-chlorophenyl)propyl]imidazole
Canonical SMILES
C1=CC(=CC=C1CCCN2C=CN=C2)Cl
InChI
InChI=1S/C12H13ClN2/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h3-7,9-10H,1-2,8H2
InChIKey
CLJJKXWBLJQDDT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9991046
ChEBI ID
CHEMBL213493
TTD ID
D00GIK
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 17-alpha-monooxygenase (S17AH) TTRA5BZ CP17A_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
Steroid 17-alpha-monooxygenase (S17AH) DTT CYP17A1 6.87E-01 0.07 0.21
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References

1 Synthesis, biochemical evaluation and rationalisation of the inhibitory activity of a range of 4-substituted phenyl alkyl imidazole-based inhibitor... Bioorg Med Chem Lett. 2006 Sep 15;16(18):4752-6.