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

ID: ALA2047436

Chembl Id: CHEMBL2047436

PubChem CID: 70696619

Max Phase: Preclinical

Molecular Formula: C25H20N4O3

Molecular Weight: 424.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H20N4O3/c1-14(28-30)15-6-5-7-16(12-15)26-25-23-18-11-10-17(32-2)13-20(18)24(29-31)22(23)19-8-3-4-9-21(19)27-25/h3-13,30-31H,1-2H3,(H,26,27)/b28-14+,29-24+

Standard InChI Key:  VHKSMHVUAYCYBI-IWEJCQHHSA-N

Alternative Forms

1. Parent:

   

   ALA2047436

   (NE)-N-[1-[3-[(9-methoxy-11-nitroso-5H-indeno[1,2-c]quinolin-6-yl)amino]phenyl]ethylidene]hydroxylamine

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: 424.46

Molecular Weight (Monoisotopic): 424.1535

AlogP: 5.39

#Rotatable Bonds: 4

Polar Surface Area: 99.33

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.75

CX Basic pKa: 3.51

CX LogP: 4.72

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: -0.71

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