(E)-6-{{3-[(E)-1-(Acetoxyimino)ethyl]phenyl}amino}-9-methoxy-11H-indeno[1,2-c]quinolin-11-one O-acetyloxime

ID: ALA2047438

Chembl Id: CHEMBL2047438

PubChem CID: 70681960

Max Phase: Preclinical

Molecular Formula: C29H24N4O5

Molecular Weight: 508.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H24N4O5/c1-16(32-37-17(2)34)19-8-7-9-20(14-19)30-29-27-22-13-12-21(36-4)15-24(22)28(33-38-18(3)35)26(27)23-10-5-6-11-25(23)31-29/h5-15H,1-4H3,(H,30,31)/b32-16+,33-28+

Standard InChI Key:  HWKOBLZZVGIPSL-ZDPWODRWSA-N

Alternative Forms

1. Parent:

   

   ALA2047438

   [(E)-[6-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]anilino]-9-methoxyindeno[1,2-c]quinolin-11-ylidene]amino] acetate

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: 508.53

Molecular Weight (Monoisotopic): 508.1747

AlogP: 5.57

#Rotatable Bonds: 6

Polar Surface Area: 111.47

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.48

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -0.69

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