(E)-9-Methoxy-6-{{4-[(E)-1-(methoxyimino)ethyl]phenyl}amino}-11H-indeno[1,2-c]quinolin-11-one O-methyloxime

ID: ALA2047603

Chembl Id: CHEMBL2047603

Cas Number: 1135213-59-0

PubChem CID: 24205214

Max Phase: Preclinical

Molecular Formula: C27H24N4O3

Molecular Weight: 452.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C1/c2cc(OC)ccc2-c2c(Nc3ccc(/C(C)=N/OC)cc3)nc3ccccc3c21

Standard InChI:  InChI=1S/C27H24N4O3/c1-16(30-33-3)17-9-11-18(12-10-17)28-27-25-20-14-13-19(32-2)15-22(20)26(31-34-4)24(25)21-7-5-6-8-23(21)29-27/h5-15H,1-4H3,(H,28,29)/b30-16+,31-26-

Standard InChI Key:  XJDUAAAWXVMVJT-JJMICAHLSA-N

Alternative Forms

1. Parent:

   

   ALA2047603

   (11Z)-9-Methoxy-6-[[4-[(4E)-1-(methoxyimino)ethyl]phenyl]amino]-11H-indeno[1,2-c]quinolin-11-one O-methyloxime

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: 452.51

Molecular Weight (Monoisotopic): 452.1848

AlogP: 5.74

#Rotatable Bonds: 6

Polar Surface Area: 77.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.67

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -0.63

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