Details of the Drug

General Information of Drug (ID: DM3J746)

Drug Name
PMID3514912C9
Synonyms GTPL8559; BDBM50405350; ZINC27564601
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 269.3
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H15N3O2
IUPAC Name
(4-methylphenyl) 4-(diaminomethylideneamino)benzoate
Canonical SMILES
CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C15H15N3O2/c1-10-2-8-13(9-3-10)20-14(19)11-4-6-12(7-5-11)18-15(16)17/h2-9H,1H3,(H4,16,17,18)
InChIKey
OELAPCOUDOSGBC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44365677
TTD ID
D0F9YV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acrosin (ACR) TTAHE2N ACRO_HUMAN Inhibitor [1]
Cationic trypsinogen (PRSS1) TT2WR1T TRY1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and inhibition of human acrosin and trypsin and acute toxicity of aryl 4-guanidinobenzoates. J Med Chem. 1986 Apr;29(4):514-9.