tert-Butyl-3-(benzo[1,3]dioxol-6-yl)-2,2-difluoro-3-oxo-1-phenylpropyl-carbamate

ID: ALA4241188

Chembl Id: CHEMBL4241188

PubChem CID: 145983502

Max Phase: Preclinical

Molecular Formula: C21H21F2NO5

Molecular Weight: 405.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NC(c1ccccc1)C(F)(F)C(=O)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C21H21F2NO5/c1-20(2,3)29-19(26)24-17(13-7-5-4-6-8-13)21(22,23)18(25)14-9-10-15-16(11-14)28-12-27-15/h4-11,17H,12H2,1-3H3,(H,24,26)

Standard InChI Key:  UUXCLBWETQQWIE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4241188

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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: 405.40

Molecular Weight (Monoisotopic): 405.1388

AlogP: 4.50

#Rotatable Bonds: 5

Polar Surface Area: 73.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.66

CX Basic pKa: ┄

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -0.53

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