9,10-Dioxo-5-p-tolyl-8a,9,10,10a-tetrahydro-1,6-diaza-anthracene-7-carboxylic acid ethyl ester

ID: ALA168653

Chembl Id: CHEMBL168653

PubChem CID: 44381624

Max Phase: Preclinical

Molecular Formula: C22H18N2O4

Molecular Weight: 374.40

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H18N2O4/c1-3-28-22(27)16-11-15-17(18(24-16)13-8-6-12(2)7-9-13)20(25)14-5-4-10-23-19(14)21(15)26/h4-11,15,17H,3H2,1-2H3

Standard InChI Key:  UOFDPOPBEANSNM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA168653

   Ethyl 6-(4-methylphenyl)-5,10-dioxo-5a,9a-dihydropyrido[3,4-g]quinoline-8-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 374.40

Molecular Weight (Monoisotopic): 374.1267

AlogP: 2.95

#Rotatable Bonds: 3

Polar Surface Area: 85.69

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.97

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.77

Np Likeness Score: -0.18

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

Source(1):

• Scientific Literature