ID: ALA253751

Max Phase: Preclinical

Molecular Formula: C19H12F8N2O3

Molecular Weight: 468.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C#N)(COc1cc(F)c(F)cc1C(F)(F)F)NC(=O)c1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C19H12F8N2O3/c1-17(8-28,9-31-15-7-14(21)13(20)6-12(15)18(22,23)24)29-16(30)10-2-4-11(5-3-10)32-19(25,26)27/h2-7H,9H2,1H3,(H,29,30)

Standard InChI Key:  SEZRGEINKOYBLL-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: 468.30

Molecular Weight (Monoisotopic): 468.0720

AlogP: 4.97

#Rotatable Bonds: 6

Polar Surface Area: 71.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.22

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]

2. 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]

3. 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