ID: ALA2298131

Max Phase: Preclinical

Molecular Formula: C21H12Cl3NO

Molecular Weight: 400.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C\c2ccccc2Cl)c2ccccc2N1c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C21H12Cl3NO/c22-16-8-3-1-6-13(16)12-15-14-7-2-4-11-19(14)25(21(15)26)20-17(23)9-5-10-18(20)24/h1-12H/b15-12-

Standard InChI Key:  IMDOTPAZGALFAU-QINSGFPZSA-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: -0.94

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