Details of the Drug

General Information of Drug (ID: DMYH36T)

Drug Name
PMID17942791C3
Synonyms NSC1011; 5335-97-7; NSC-1011; AC1Q5TXO; AC1L570I; GTPL8556; CTK4J7742; DTXSID60277170; AKOS028111231; NCI60_000032; J3.527.038H
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) 370.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H18N2O3
IUPAC Name
4-[[(8-hydroxyquinolin-7-yl)-phenylmethyl]amino]benzoic acid
Canonical SMILES
C1=CC=C(C=C1)C(C2=C(C3=C(C=CC=N3)C=C2)O)NC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C23H18N2O3/c26-22-19(13-10-16-7-4-14-24-21(16)22)20(15-5-2-1-3-6-15)25-18-11-8-17(9-12-18)23(27)28/h1-14,20,25-26H,(H,27,28)
InChIKey
PSCFZETTYRDCRM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
219564
ChEBI ID
CHEMBL1979298
CAS Number
5335-97-7
TTD ID
D0F3TM
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Ras converting CAAX endopeptidase 1 (RCE1) TT2AP5B FACE2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Small-molecule inhibitors of the Rce1p CaaX protease. J Biomol Screen. 2007 Oct;12(7):983-93.