ID: ALA2298139

Max Phase: Preclinical

Molecular Formula: C27H17Cl2NO2

Molecular Weight: 458.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C\c2cccc(Oc3ccccc3)c2)c2ccccc2N1c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C27H17Cl2NO2/c28-23-13-7-14-24(29)26(23)30-25-15-5-4-12-21(25)22(27(30)31)17-18-8-6-11-20(16-18)32-19-9-2-1-3-10-19/h1-17H/b22-17-

Standard InChI Key:  WMOCBDDRTIFLQD-XLNRJJMWSA-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: 458.34

Molecular Weight (Monoisotopic): 457.0636

AlogP: 8.00

#Rotatable Bonds: 4

Polar Surface Area: 29.54

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:

CX LogP: 7.50

CX LogD: 7.50

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.74

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