ID: ALA2253021

Max Phase: Preclinical

Molecular Formula: C14H11ClN2O2

Molecular Weight: 274.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ncoc1-c1cn(CC2CO2)c2ccccc12

Standard InChI:  InChI=1S/C14H11ClN2O2/c15-14-13(19-8-16-14)11-6-17(5-9-7-18-9)12-4-2-1-3-10(11)12/h1-4,6,8-9H,5,7H2

Standard InChI Key:  ZRRJSJVBRDMPHS-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: 274.71

Molecular Weight (Monoisotopic): 274.0509

AlogP: 3.35

#Rotatable Bonds: 3

Polar Surface Area: 43.49

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: 2.47

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -0.75

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