ID: ALA2252889

Max Phase: Preclinical

Molecular Formula: C14H11ClN2O

Molecular Weight: 258.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCn1cc(-c2ocnc2Cl)c2ccccc21

Standard InChI:  InChI=1S/C14H11ClN2O/c1-2-7-17-8-11(13-14(15)16-9-18-13)10-5-3-4-6-12(10)17/h2-6,8-9H,1,7H2

Standard InChI Key:  IHOYYVAJBALESJ-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: 258.71

Molecular Weight (Monoisotopic): 258.0560

AlogP: 4.14

#Rotatable Bonds: 3

Polar Surface Area: 30.96

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -1.11

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