3-(4-Acetylphenyl)-2,2-difluoro-3-hydroxy-1-(pyridin-2-yl)propan-1-one

ID: ALA4244940

Chembl Id: CHEMBL4244940

PubChem CID: 145984277

Max Phase: Preclinical

Molecular Formula: C16H13F2NO3

Molecular Weight: 305.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(C(O)C(F)(F)C(=O)c2ccccn2)cc1

Standard InChI:  InChI=1S/C16H13F2NO3/c1-10(20)11-5-7-12(8-6-11)14(21)16(17,18)15(22)13-4-2-3-9-19-13/h2-9,14,21H,1H3

Standard InChI Key:  IFXHTEGDCFOFMO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4244940

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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

Calculated Properties

Molecular Weight: 305.28

Molecular Weight (Monoisotopic): 305.0863

AlogP: 2.84

#Rotatable Bonds: 5

Polar Surface Area: 67.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.67

CX Basic pKa: 1.83

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -0.67

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