ID: ALA2298134

Max Phase: Preclinical

Molecular Formula: C21H12Cl3NO

Molecular Weight: 400.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C\c2ccc(Cl)cc2)c2ccccc2N1c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C21H12Cl3NO/c22-14-10-8-13(9-11-14)12-16-15-4-1-2-7-19(15)25(21(16)26)20-17(23)5-3-6-18(20)24/h1-12H/b16-12-

Standard InChI Key:  GSXPGKGYWGEYKO-VBKFSLOCSA-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: 400.69

Molecular Weight (Monoisotopic): 398.9984

AlogP: 6.87

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.89

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