General Information of Drug (ID: DMNQF03)

Drug Name
3-chloro-4-(o-tolyloxy)benzonitrile
Synonyms CHEMBL490955; 3-chloro-4-(o-tolyloxy)benzonitrile; SCHEMBL4168825; BDBM50248505
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) 243.69
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H10ClNO
IUPAC Name
3-chloro-4-(2-methylphenoxy)benzonitrile
Canonical SMILES
CC1=CC=CC=C1OC2=C(C=C(C=C2)C#N)Cl
InChI
InChI=1S/C14H10ClNO/c1-10-4-2-3-5-13(10)17-14-7-6-11(9-16)8-12(14)15/h2-8H,1H3
InChIKey
LMZHFUQMQDTSFO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11673174
TTD ID
D06ZZM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Androgen receptor messenger RNA (AR mRNA) TTKPW01 ANDR_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
Androgen receptor messenger RNA (AR mRNA) DTT AR 4.81E-01 -0.23 -0.29
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Diphenyl ethers as androgen receptor antagonists for the topical suppression of sebum production. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2176-8.