ID: ALA2252894

Max Phase: Preclinical

Molecular Formula: C13H8Cl2N2O2

Molecular Weight: 295.12

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H8Cl2N2O2/c14-5-11(18)17-6-9(12-13(15)16-7-19-12)8-3-1-2-4-10(8)17/h1-4,6-7H,5H2

Standard InChI Key:  YZJQRGDINWLJNB-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: 295.12

Molecular Weight (Monoisotopic): 293.9963

AlogP: 3.83

#Rotatable Bonds: 2

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: 2.26

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: -0.81

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