8-(4-Nitro-phenyl)-9,10-dioxo-8a,9,10,10a-tetrahydro-1,7-diaza-anthracene-6-carboxylic acid ethyl ester

ID: ALA440012

Chembl Id: CHEMBL440012

PubChem CID: 44381412

Max Phase: Preclinical

Molecular Formula: C21H15N3O6

Molecular Weight: 405.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=CC2C(=O)c3cccnc3C(=O)C2C(c2ccc([N+](=O)[O-])cc2)=N1

Standard InChI:  InChI=1S/C21H15N3O6/c1-2-30-21(27)15-10-14-16(20(26)18-13(19(14)25)4-3-9-22-18)17(23-15)11-5-7-12(8-6-11)24(28)29/h3-10,14,16H,2H2,1H3

Standard InChI Key:  WNVDHEHSSQPTQA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA440012

   Ethyl 9-(4-nitrophenyl)-5,10-dioxo-5a,9a-dihydropyrido[4,3-g]quinoline-7-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: 405.37

Molecular Weight (Monoisotopic): 405.0961

AlogP: 2.55

#Rotatable Bonds: 4

Polar Surface Area: 128.83

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.67

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -0.37

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