ID: ALA253961

Max Phase: Preclinical

Molecular Formula: C20H13F6N3O3

Molecular Weight: 457.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C#N)(COc1ccc(C#N)cc1C(F)(F)F)NC(=O)c1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C20H13F6N3O3/c1-18(10-28,11-31-16-7-2-12(9-27)8-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)

Standard InChI Key:  TXTPYCKHEVSZQW-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: 457.33

Molecular Weight (Monoisotopic): 457.0861

AlogP: 4.57

#Rotatable Bonds: 6

Polar Surface Area: 95.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -1.32

References

1. Ducray P, Gauvry N, Pautrat F, Goebel T, Fruechtel J, Desaules Y, Weber SS, Bouvier J, Wagner T, Froelich O, Kaminsky R..  (2008)  Discovery of amino-acetonitrile derivatives, a new class of synthetic anthelmintic compounds.,  18  (9): [PMID:18400497] [10.1016/j.bmcl.2008.03.071]

Source

Source(1):

• Scientific Literature