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

ID: ALA168693

Chembl Id: CHEMBL168693

PubChem CID: 44381617

Max Phase: Preclinical

Molecular Formula: C22H18N2O5

Molecular Weight: 390.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=CC2C(=O)c3cccnc3C(=O)C2C(c2ccc(OC)cc2)=N1

Standard InChI:  InChI=1S/C22H18N2O5/c1-3-29-22(27)16-11-15-17(18(24-16)12-6-8-13(28-2)9-7-12)21(26)19-14(20(15)25)5-4-10-23-19/h4-11,15,17H,3H2,1-2H3

Standard InChI Key:  CTPOLKCZOFPIBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA168693

   Ethyl 9-(4-methoxyphenyl)-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: 390.40

Molecular Weight (Monoisotopic): 390.1216

AlogP: 2.65

#Rotatable Bonds: 4

Polar Surface Area: 94.92

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.89

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -0.05

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