ID: ALA2298132

Max Phase: Preclinical

Molecular Formula: C21H12Cl2N2O3

Molecular Weight: 411.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C\c2ccccc2[N+](=O)[O-])c2ccccc2N1c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C21H12Cl2N2O3/c22-16-8-5-9-17(23)20(16)24-19-11-4-2-7-14(19)15(21(24)26)12-13-6-1-3-10-18(13)25(27)28/h1-12H/b15-12-

Standard InChI Key:  LPGHPWXIDYVYAK-QINSGFPZSA-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: 411.24

Molecular Weight (Monoisotopic): 410.0225

AlogP: 6.12

#Rotatable Bonds: 3

Polar Surface Area: 63.45

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.94

CX LogD: 5.94

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.30

Np Likeness Score: -1.19

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