Details of the Drug

General Information of Drug (ID: DMK54RM)

Drug Name
CRA_1144
Synonyms AC1O4QI2
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) 252.27
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H12N4O
IUPAC Name
2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide
Canonical SMILES
C1=CC=C(C(=C1)C2=NC3=C(N2)C=C(C=C3)C(=N)N)O
InChI
InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)
InChIKey
URJKRCBBKTXOHS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1506
CAS Number
220955-03-3
DrugBank ID
DB03643
TTD ID
D06MTX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serine protease hepsin (HPN) TT25MVL HEPS_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.