ID: ALA2298143

Max Phase: Preclinical

Molecular Formula: C26H17Cl3N2O

Molecular Weight: 479.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2nc(Cl)c(/C=C3\C(=O)N(c4c(Cl)cccc4Cl)c4ccccc43)cc2c1C

Standard InChI:  InChI=1S/C26H17Cl3N2O/c1-14-10-11-22-18(15(14)2)12-16(25(29)30-22)13-19-17-6-3-4-9-23(17)31(26(19)32)24-20(27)7-5-8-21(24)28/h3-13H,1-2H3/b19-13-

Standard InChI Key:  IGKDWTQYUSSPNP-UYRXBGFRSA-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: 479.79

Molecular Weight (Monoisotopic): 478.0406

AlogP: 8.03

#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: 0.91

CX LogP: 8.00

CX LogD: 8.00

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: -0.86

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