tert-Butyl-2,2-difluoro-3-(3-naphthyl)-3-oxo-1-phenylpropylcarbamate

ID: ALA4238634

Chembl Id: CHEMBL4238634

PubChem CID: 145983467

Max Phase: Preclinical

Molecular Formula: C24H23F2NO3

Molecular Weight: 411.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NC(c1ccccc1)C(F)(F)C(=O)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C24H23F2NO3/c1-23(2,3)30-22(29)27-20(17-10-5-4-6-11-17)24(25,26)21(28)19-14-13-16-9-7-8-12-18(16)15-19/h4-15,20H,1-3H3,(H,27,29)

Standard InChI Key:  SGLNKRGDFVBCET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4238634

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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: 411.45

Molecular Weight (Monoisotopic): 411.1646

AlogP: 5.92

#Rotatable Bonds: 5

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.20

CX Basic pKa: ┄

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

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