ID: ALA2253020

Max Phase: Preclinical

Molecular Formula: C18H11ClF2N2O

Molecular Weight: 344.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(Cn2cc(-c3ocnc3Cl)c3ccccc32)c(F)c1

Standard InChI:  InChI=1S/C18H11ClF2N2O/c19-18-17(24-10-22-18)14-9-23(16-4-2-1-3-13(14)16)8-11-5-6-12(20)7-15(11)21/h1-7,9-10H,8H2

Standard InChI Key:  TWSXLOIYXNZCAC-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: 344.75

Molecular Weight (Monoisotopic): 344.0528

AlogP: 5.28

#Rotatable Bonds: 3

Polar Surface Area: 30.96

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -1.62

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