ID: ALA2298138

Max Phase: Preclinical

Molecular Formula: C21H12BrCl2NO

Molecular Weight: 445.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C\c2cccc(Br)c2)c2ccccc2N1c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C21H12BrCl2NO/c22-14-6-3-5-13(11-14)12-16-15-7-1-2-10-19(15)25(21(16)26)20-17(23)8-4-9-18(20)24/h1-12H/b16-12-

Standard InChI Key:  SXNFLNBXOVNKIF-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: 445.14

Molecular Weight (Monoisotopic): 442.9479

AlogP: 6.97

#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: 6.76

CX LogD: 6.76

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: -0.95

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