General Information of Drug (ID: DMQC5EH)

Drug Name
4-[4-(benzylamino)benzoyl]benzoic acid
Synonyms 4-[4-(benzylamino)benzoyl]benzoic Acid
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) 331.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H17NO3
IUPAC Name
4-[4-(benzylamino)benzoyl]benzoic acid
Canonical SMILES
C1=CC=C(C=C1)CNC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C21H17NO3/c23-20(16-6-8-18(9-7-16)21(24)25)17-10-12-19(13-11-17)22-14-15-4-2-1-3-5-15/h1-13,22H,14H2,(H,24,25)
InChIKey
HTOJJEGICHZIJA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11602388
TTD ID
D05JGX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 5-alpha-reductase 2 (SRD5A2) TTT02K8 S5A2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Novel 5alpha-reductase inhibitors: synthesis, structure-activity studies, and pharmacokinetic profile of phenoxybenzoylphenyl acetic acids. J Med Chem. 2006 Jan 26;49(2):748-59.