ID: ALA2298145

Max Phase: Preclinical

Molecular Formula: C21H13Cl2NO2

Molecular Weight: 382.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H13Cl2NO2/c22-17-5-3-6-18(23)20(17)24-19-7-2-1-4-15(19)16(21(24)26)12-13-8-10-14(25)11-9-13/h1-12,25H/b16-12-

Standard InChI Key:  YVMXILLCNGHPJM-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: 382.25

Molecular Weight (Monoisotopic): 381.0323

AlogP: 5.92

#Rotatable Bonds: 2

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 5.69

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -0.52

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