ID: ALA2252898

Max Phase: Preclinical

Molecular Formula: C13H9ClN2O3

Molecular Weight: 276.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)n1cc(-c2ocnc2Cl)c2ccccc21

Standard InChI:  InChI=1S/C13H9ClN2O3/c1-18-13(17)16-6-9(11-12(14)15-7-19-11)8-4-2-3-5-10(8)16/h2-7H,1H3

Standard InChI Key:  WLLSWOCKYPAPAG-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: 276.68

Molecular Weight (Monoisotopic): 276.0302

AlogP: 3.56

#Rotatable Bonds: 1

Polar Surface Area: 57.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: -0.67

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