6-(3-Chloro-4-fluorophenylamino)-9-methoxy-11H-indeno[1,2-c]quinolin-11-one

ID: ALA2047429

Chembl Id: CHEMBL2047429

PubChem CID: 70688338

Max Phase: Preclinical

Molecular Formula: C23H14ClFN2O2

Molecular Weight: 404.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)c1c-2c(Nc2ccc(F)c(Cl)c2)nc2ccccc12

Standard InChI:  InChI=1S/C23H14ClFN2O2/c1-29-13-7-8-14-16(11-13)22(28)20-15-4-2-3-5-19(15)27-23(21(14)20)26-12-6-9-18(25)17(24)10-12/h2-11H,1H3,(H,26,27)

Standard InChI Key:  RWYHMUAWEFFAMB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2047429

   6-(3-Chloro-4-fluoroanilino)-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: 404.83

Molecular Weight (Monoisotopic): 404.0728

AlogP: 5.99

#Rotatable Bonds: 3

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.77

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.89

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