ID: ALA2298140

Max Phase: Preclinical

Molecular Formula: C21H11Cl4NO

Molecular Weight: 435.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C\c2c(Cl)cccc2Cl)c2ccccc2N1c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C21H11Cl4NO/c22-15-6-3-7-16(23)14(15)11-13-12-5-1-2-10-19(12)26(21(13)27)20-17(24)8-4-9-18(20)25/h1-11H/b13-11-

Standard InChI Key:  UXBLLQOGCLYYKE-QBFSEMIESA-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: 435.14

Molecular Weight (Monoisotopic): 432.9595

AlogP: 7.52

#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: 7.20

CX LogD: 7.20

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.38

Np Likeness Score: -0.79

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