3-Amino-4,9-dioxo-2,3,4,9-tetrahydro-thieno[2,3-g]quinoline-3-carboxylic acid ethyl ester

ID: ALA169393

Chembl Id: CHEMBL169393

PubChem CID: 24799041

Max Phase: Preclinical

Molecular Formula: C14H12N2O4S

Molecular Weight: 304.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(N)CSC2=C1C(=O)c1ncccc1C2=O

Standard InChI:  InChI=1S/C14H12N2O4S/c1-2-20-13(19)14(15)6-21-12-8(14)11(18)9-7(10(12)17)4-3-5-16-9/h3-5H,2,6,15H2,1H3

Standard InChI Key:  FGBQTZJYNSERFX-UHFFFAOYSA-N

Associated Targets(Human)

WIL2-NS (170 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCRF-SB (186 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MT4 (17854 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MEL-28 (48833 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MES-1 (413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CRL-7065 cell line (21 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 304.33Molecular Weight (Monoisotopic): 304.0518AlogP: 0.72#Rotatable Bonds: 2
Polar Surface Area: 99.35Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.56CX LogP: -0.11CX LogD: -0.12
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.80Np Likeness Score: 0.07

References

1. Bolognese A, Correale G, Manfra M, Lavecchia A, Mazzoni O, Novellino E, La Colla P, Sanna G, Loddo R..  (2004)  Antitumor agents. 3. Design, synthesis, and biological evaluation of new pyridoisoquinolindione and dihydrothienoquinolindione derivatives with potent cytotoxic activity.,  47  (4): [PMID:14761187] [10.1021/jm030918b]

Source