(3-fluoroazetidin-1-yl)(4-hydroxy-3,5-diisopropylphenyl)methanone

ID: ALA4227297

Chembl Id: CHEMBL4227297

PubChem CID: 118195567

Max Phase: Preclinical

Molecular Formula: C16H22FNO2

Molecular Weight: 279.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(C(=O)N2CC(F)C2)cc(C(C)C)c1O

Standard InChI:  InChI=1S/C16H22FNO2/c1-9(2)13-5-11(6-14(10(3)4)15(13)19)16(20)18-7-12(17)8-18/h5-6,9-10,12,19H,7-8H2,1-4H3

Standard InChI Key:  AGLDXFXZJFGKRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4227297

   (3-Fluoroazetidin-1-yl)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methanone

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: 279.36

Molecular Weight (Monoisotopic): 279.1635

AlogP: 3.43

#Rotatable Bonds: 3

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.45

CX Basic pKa: ┄

CX LogP: 3.55

CX LogD: 3.54

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -0.38

References

1. Cioffi CL..  (2018)  Modulation of Glycine-Mediated Spinal Neurotransmission for the Treatment of Chronic Pain.,  61  (7): [PMID:28876062] [10.1021/acs.jmedchem.7b00956]

Source

Source(1):

• Scientific Literature