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

ID: ALA2047434

Chembl Id: CHEMBL2047434

PubChem CID: 24205211

Max Phase: Preclinical

Molecular Formula: C25H18N2O3

Molecular Weight: 394.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)c1c-2c(Nc2cccc(C(C)=O)c2)nc2ccccc12

Standard InChI:  InChI=1S/C25H18N2O3/c1-14(28)15-6-5-7-16(12-15)26-25-23-18-11-10-17(30-2)13-20(18)24(29)22(23)19-8-3-4-9-21(19)27-25/h3-13H,1-2H3,(H,26,27)

Standard InChI Key:  DOAOMJYDQIZIPK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2047434

   6-(3-Acetylanilino)-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: 394.43

Molecular Weight (Monoisotopic): 394.1317

AlogP: 5.40

#Rotatable Bonds: 4

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.70

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -0.41

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