ID: ALA4245403

Max Phase: Preclinical

Molecular Formula: C18H25F2NO3

Molecular Weight: 341.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c1ccccc1

Standard InChI:  InChI=1S/C18H25F2NO3/c1-12(2)11-14(22)18(19,20)15(13-9-7-6-8-10-13)21-16(23)24-17(3,4)5/h6-10,12,15H,11H2,1-5H3,(H,21,23)

Standard InChI Key:  GGNYKJMGSYDKDV-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: 341.40

Molecular Weight (Monoisotopic): 341.1803

AlogP: 4.50

#Rotatable Bonds: 6

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.27

CX Basic pKa:

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -0.58

References

1. Sowaileh MF, Salyer AE, Roy KK, John JP, Woods JR, Doerksen RJ, Hockerman GH, Colby DA..  (2018)  Agonists of the γ-aminobutyric acid type B (GABAB) receptor derived from β-hydroxy and β-amino difluoromethyl ketones.,  28  (16): [PMID:29657102] [10.1016/j.bmcl.2018.04.003]

Source

Source(1):

• Scientific Literature