Details of the Drug

General Information of Drug (ID: DMNGW1A)

Drug Name
2-(4-Hydroxy-phenyl)-3,3-diphenyl-acrylonitrile
Synonyms CHEMBL305128
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): 1 Molecular Weight (mw) 297.3
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H15NO
IUPAC Name
2-(4-hydroxyphenyl)-3,3-diphenylprop-2-enenitrile
Canonical SMILES
C1=CC=C(C=C1)C(=C(C#N)C2=CC=C(C=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C21H15NO/c22-15-20(16-11-13-19(23)14-12-16)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,23H
InChIKey
IMMSDZNZGPJVRN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14537253
TTD ID
D02QME
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein kinase C alpha (PRKCA) TTFJ8Q1 KPCA_HUMAN Inhibitor [1]
Protein kinase C beta (PRKCB) TTYPXQF KPCB_HUMAN Inhibitor [1]
Protein kinase C delta (PRKCD) TT9WJ8U KPCD_HUMAN Inhibitor [1]
Protein kinase C epsilon (PRKCE) TTBZ7OD KPCE_HUMAN Inhibitor [1]
Protein kinase C gamma (PRKCG) TTRFOXJ KPCG_HUMAN Inhibitor [1]
Protein kinase C theta (PRKCQ) TT8QL1J KPCT_HUMAN Inhibitor [1]
Protein kinase C zeta (PRKCZ) TTUWGRA KPCZ_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
Protein kinase C zeta (PRKCZ) DTT PRKCZ 5.78E-42 0.75 0.9
Protein kinase C gamma (PRKCG) DTT PRKCG 5.25E-10 -0.07 -0.35
Protein kinase C epsilon (PRKCE) DTT PRKCE 8.86E-15 -0.17 -0.53
Protein kinase C delta (PRKCD) DTT PRKCD 1.25E-22 0.59 0.82
Protein kinase C theta (PRKCQ) DTT PRKCQ 6.55E-09 0.05 0.16
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References

1 Multivariate analysis by the minimum spanning tree method of the structural determinants of diphenylethylenes and triphenylacrylonitriles implicate... J Med Chem. 1992 Feb 7;35(3):573-83.