Details of the Drug

General Information of Drug (ID: DM52NOI)

Drug Name
NSC-656158
Synonyms
CHM-1; NSC-656158; 154554-41-3; CHM 1; CHM-1 hydrate; CHEMBL280099; 6-(2-Fluorophenyl)[1,3]dioxolo[4,5-G]quinolin-8(5h)-One; 1,3-Dioxolo[4,5-g]quinolin-8(5H)-one, 6-(2-fluorophenyl)-; NSC656158; AC1Q4OOR; AC1L8C3G; Neuro_000375; SCHEMBL338729; CTK7C2351; AOB2618; DTXSID80327429; MolPort-009-194-114; HMS3262E04; ZINC5581788; KS-00002WS1; Tox21_500741; BDBM50041119; AKOS015994545; LP00741; CE-0108; NCGC00261426-01; NCGC00186026-01; NCI60_019422; J-009113; 1,5-g]quinolin-8(5H)-one, 6-(2-fluorophenyl)-; BRD-K94145482-001-02-8
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) 283.25
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H10FNO3
IUPAC Name
6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
Canonical SMILES
C1OC2=C(O1)C=C3C(=C2)C(=O)C=C(N3)C4=CC=CC=C4F
InChI
InChI=1S/C16H10FNO3/c17-11-4-2-1-3-9(11)12-6-14(19)10-5-15-16(21-8-20-15)7-13(10)18-12/h1-7H,8H2,(H,18,19)
InChIKey
ZMYDAPJHGNEFGQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
375860
CAS Number
154554-41-3
TTD ID
D0B4CA
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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
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [1]
Stress-activated protein kinase JNK3 (JNK3) TT056SO MK10_HUMAN Inhibitor [1]
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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
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and preclinical evaluations of 2-(2-fluorophenyl)-6,7-methylenedioxyquinolin-4-one monosodium phosphate (CHM-1-P-Na) as a potent antitumo... J Med Chem. 2010 Feb 25;53(4):1616-26.