3-(benzylamino)-2,2-difluoro-1-(naphthalen-2-yl)octa-4,6-dien-1-one

ID: ALA4248377

Chembl Id: CHEMBL4248377

PubChem CID: 145983607

Max Phase: Preclinical

Molecular Formula: C25H23F2NO

Molecular Weight: 391.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H23F2NO/c1-2-3-5-14-23(28-18-19-10-6-4-7-11-19)25(26,27)24(29)22-16-15-20-12-8-9-13-21(20)17-22/h2-17,23,28H,18H2,1H3/b3-2+,14-5+

Standard InChI Key:  NGFQHLLTZQFHQA-MHCRVGIVSA-N

Alternative Forms

1. Parent:

   

   ALA4248377

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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: 391.46

Molecular Weight (Monoisotopic): 391.1748

AlogP: 5.95

#Rotatable Bonds: 8

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: 5.25

CX LogP: 6.46

CX LogD: 6.46

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -0.14

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