ID: ALA2298135

Max Phase: Preclinical

Molecular Formula: C22H15Cl2NO2

Molecular Weight: 396.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C2\C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)cc1

Standard InChI:  InChI=1S/C22H15Cl2NO2/c1-27-15-11-9-14(10-12-15)13-17-16-5-2-3-8-20(16)25(22(17)26)21-18(23)6-4-7-19(21)24/h2-13H,1H3/b17-13-

Standard InChI Key:  HVHFJPRDKVGDEN-LGMDPLHJSA-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: 396.27

Molecular Weight (Monoisotopic): 395.0480

AlogP: 6.22

#Rotatable Bonds: 3

Polar Surface Area: 29.54

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:

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -0.75

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