ID: ALA2298141

Max Phase: Preclinical

Molecular Formula: C24H13Cl3N2O

Molecular Weight: 451.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C\c2cc3ccccc3nc2Cl)c2ccccc2N1c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C24H13Cl3N2O/c25-18-8-5-9-19(26)22(18)29-21-11-4-2-7-16(21)17(24(29)30)13-15-12-14-6-1-3-10-20(14)28-23(15)27/h1-13H/b17-13-

Standard InChI Key:  NRDDJNPFKYJZMG-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: 451.74

Molecular Weight (Monoisotopic): 450.0093

AlogP: 7.41

#Rotatable Bonds: 2

Polar Surface Area: 33.20

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: 0.32

CX LogP: 6.98

CX LogD: 6.98

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.23

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