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]
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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

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 Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.