ID: ALA169305

Max Phase: Preclinical

Molecular Formula: C23H21N3O4

Molecular Weight: 403.44

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCOC(=O)C1=CC2C(=O)c3ncccc3C(=O)C2C(c2ccc(N(C)C)cc2)=N1

Standard InChI:  InChI=1S/C23H21N3O4/c1-4-30-23(29)17-12-16-18(21(27)15-6-5-11-24-20(15)22(16)28)19(25-17)13-7-9-14(10-8-13)26(2)3/h5-12,16,18H,4H2,1-3H3

Standard InChI Key:  UOTVBDXYTHODLV-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

Properties

Molecular Weight: 403.44Molecular Weight (Monoisotopic): 403.1532AlogP: 2.71#Rotatable Bonds: 4
Polar Surface Area: 88.93Molecular Species: NEUTRALHBA: 7HBD: 0
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 4.17CX LogP: 2.45CX LogD: 2.45
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.73Np Likeness Score: -0.32

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