6-(2,4-Dimethoxyphenylamino)-9-methoxy-11Hindeno[1,2-c]quinolin-11-one

ID: ALA2047432

Chembl Id: CHEMBL2047432

PubChem CID: 24205223

Max Phase: Preclinical

Molecular Formula: C25H20N2O4

Molecular Weight: 412.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc3ccccc3c3c2-c2ccc(OC)cc2C3=O)c(OC)c1

Standard InChI:  InChI=1S/C25H20N2O4/c1-29-14-8-10-16-18(12-14)24(28)22-17-6-4-5-7-19(17)26-25(23(16)22)27-20-11-9-15(30-2)13-21(20)31-3/h4-13H,1-3H3,(H,26,27)

Standard InChI Key:  SEJWOQAIYABOSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2047432

   6-(2,4-Dimethoxyanilino)-9-methoxyindeno[1,2-c]quinolin-11-one

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: 412.45

Molecular Weight (Monoisotopic): 412.1423

AlogP: 5.22

#Rotatable Bonds: 5

Polar Surface Area: 69.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.48

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -0.32

References

1. Tseng CH, Chen YL, Yang CL, Cheng CM, Han CH, Tzeng CC..  (2012)  Synthesis of 6-substituted 9-methoxy-11H-indeno[1,2-c]quinoline-11-one derivatives as potential anticancer agents.,  20  (14): [PMID:22705019] [10.1016/j.bmc.2012.05.035]

Source

Source(1):

• Scientific Literature