ID: ALA484893

Max Phase: Preclinical

Molecular Formula: C25H15Cl2NO

Molecular Weight: 416.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C\c2cccc3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C25H15Cl2NO/c26-21-12-6-13-22(27)24(21)28-23-14-4-3-11-19(23)20(25(28)29)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-15H/b20-15-

Standard InChI Key:  BEHNMIILUNLZOJ-HKWRFOASSA-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: 416.31

Molecular Weight (Monoisotopic): 415.0531

AlogP: 7.37

#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: 6.98

CX LogD: 6.98

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.31

Np Likeness Score: -0.86

References

1. Virsodia V, Manvar A, Upadhyay K, Loriya R, Karia D, Jaggi M, Singh A, Mukherjee R, Shaikh MS, Coutinho EC, Shah A..  (2009)  Synthesis of 1-(2,6-dichlorophenyl)-3-methylene-1,3-dihydro-indol-2-one derivatives and in vitro anticancer evaluation against SW620 colon cancer cell line.,  44  (3): [PMID:18316139] [10.1016/j.ejmech.2008.01.012]

2. 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