ID: ALA2252896

Max Phase: Preclinical

Molecular Formula: C13H6Cl4N2O2

Molecular Weight: 364.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(n1cc(-c2ocnc2Cl)c2ccccc21)C(Cl)(Cl)Cl

Standard InChI:  InChI=1S/C13H6Cl4N2O2/c14-11-10(21-6-18-11)8-5-19(12(20)13(15,16)17)9-4-2-1-3-7(8)9/h1-6H

Standard InChI Key:  PMCXXZUWALVGGK-UHFFFAOYSA-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: 364.01

Molecular Weight (Monoisotopic): 361.9183

AlogP: 4.96

#Rotatable Bonds: 1

Polar Surface Area: 48.03

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: -0.78

References

1. Zhang MZ, Chen Q, Mulholland N, Beattie D, Irwin D, Gu YC, Yang GF, Clough J..  (2012)  Synthesis and fungicidal activity of novel pimprinine analogues.,  53  [PMID:22560632] [10.1016/j.ejmech.2012.04.012]

Source

Source(1):

• Scientific Literature