ID: ALA2298136

Max Phase: Preclinical

Molecular Formula: C23H18Cl2N2O

Molecular Weight: 409.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(/C=C2\C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)cc1

Standard InChI:  InChI=1S/C23H18Cl2N2O/c1-26(2)16-12-10-15(11-13-16)14-18-17-6-3-4-9-21(17)27(23(18)28)22-19(24)7-5-8-20(22)25/h3-14H,1-2H3/b18-14-

Standard InChI Key:  DQYVDZOXEWYHMC-JXAWBTAJSA-N

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

Properties

Molecular Weight: 409.32

Molecular Weight (Monoisotopic): 408.0796

AlogP: 6.28

#Rotatable Bonds: 3

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.62

CX LogP: 6.10

CX LogD: 6.10

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.97

References

1. Manvar A, Bavishi A, Loriya R, Jaggi M, Shah A.  (2013)  In vitro cytotoxicity evaluation of diversely substituted N-aryl-2-oxindoles,  22  (7): [10.1007/s00044-012-0309-2]

Source

Source(1):

• Scientific Literature