ID: ALA2298133

Max Phase: Preclinical

Molecular Formula: C23H17Cl2NO3

Molecular Weight: 426.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C2\C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)cc1OC

Standard InChI:  InChI=1S/C23H17Cl2NO3/c1-28-20-11-10-14(13-21(20)29-2)12-16-15-6-3-4-9-19(15)26(23(16)27)22-17(24)7-5-8-18(22)25/h3-13H,1-2H3/b16-12-

Standard InChI Key:  DQYNJFGAKPFHMN-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: 426.30

Molecular Weight (Monoisotopic): 425.0585

AlogP: 6.23

#Rotatable Bonds: 4

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.68

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -0.64

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