Details of the Drug

General Information of Drug (ID: DMN12EX)

Drug Name
4-CYANOPHENOL
Synonyms
4-Hydroxybenzonitrile; 4-Cyanophenol; 767-00-0; p-Hydroxybenzonitrile; P-CYANOPHENOL; Benzonitrile, 4-hydroxy-; Benzonitrile, p-hydroxy-; 4-CYANO PHENOL; 4-Hydroxybenzoic acid nitrile; 4-hydroxy-benzonitrile; 4-Hydroxy benzonitrile; 4-hydroxybenzenecarbonitrile; UNII-1S13529YJU; EINECS 212-175-2; C7H5NO; NSC 400524; AI3-52392; CHEBI:38622; CVNOWLNNPYYEOH-UHFFFAOYSA-N; 1S13529YJU; 4-Cyanophenol, 99%; paracyanophenol; p-cyano-phenol; 4-cyano-phenol; 4 -cyanophenol; para-cyanophenol;; 4-hydroxybezonitrile; p-hydroxybenzo-nitrile
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) 119.12
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C7H5NO
IUPAC Name
4-hydroxybenzonitrile
Canonical SMILES
C1=CC(=CC=C1C#N)O
InChI
InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
InChIKey
CVNOWLNNPYYEOH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13019
ChEBI ID
CHEBI:38622
CAS Number
767-00-0
TTD ID
D00IUB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase (CA) TTUNARX NOUNIPROTAC Inhibitor [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Carbonic anhydrase VI (CA-VI) TTCFSPE CAH6_HUMAN Inhibitor [1]
Carbonic anhydrase XII (CA-XII) TTSYM0R CAH12_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Carbonic anhydrase XII (CA-XII) DTT CA12 3.29E-21 1.27 1.02
Carbonic anhydrase VI (CA-VI) DTT CA6 3.64E-10 -0.17 -0.37
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors: inhibition of mammalian isoforms I-XIV with a series of substituted phenols including paracetamol and salicylic acid. Bioorg Med Chem. 2008 Aug 1;16(15):7424-8.