3-(benzylamino)-2,2-difluoro-1-(naphthalen-2-yl)-3-phenylpropan-1-one

ID: ALA4244129

Chembl Id: CHEMBL4244129

PubChem CID: 145985511

Max Phase: Preclinical

Molecular Formula: C26H21F2NO

Molecular Weight: 401.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc2ccccc2c1)C(F)(F)C(NCc1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C26H21F2NO/c27-26(28,25(30)23-16-15-20-11-7-8-14-22(20)17-23)24(21-12-5-2-6-13-21)29-18-19-9-3-1-4-10-19/h1-17,24,29H,18H2

Standard InChI Key:  PRQNPTSOILNGAW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4244129

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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: 401.46

Molecular Weight (Monoisotopic): 401.1591

AlogP: 6.19

#Rotatable Bonds: 7

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.98

CX LogP: 6.54

CX LogD: 6.54

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -0.60

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