ID: ALA2252892

Max Phase: Preclinical

Molecular Formula: C14H11ClN2O2

Molecular Weight: 274.71

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H11ClN2O2/c1-2-12(18)17-7-10(13-14(15)16-8-19-13)9-5-3-4-6-11(9)17/h3-8H,2H2,1H3

Standard InChI Key:  JHMBJKFNVQJLFG-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: 4.00

#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: 2.43

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.79

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