(3R,4R)-3-Ethyl-1-(4-methoxy-phenyl)-3,4-diphenyl-azetidin-2-one

ID: ALA369660

Chembl Id: CHEMBL369660

PubChem CID: 44386826

Max Phase: Preclinical

Molecular Formula: C24H23NO2

Molecular Weight: 357.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@]1(c2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C24H23NO2/c1-3-24(19-12-8-5-9-13-19)22(18-10-6-4-7-11-18)25(23(24)26)20-14-16-21(27-2)17-15-20/h4-17,22H,3H2,1-2H3/t22-,24-/m1/s1

Standard InChI Key:  GAUNQRNMIWTVIY-ISKFKSNPSA-N

Alternative Forms

1. Parent:

   

   ALA369660

   (3R,4R)-3-ethyl-1-(4-methoxyphenyl)-3,4-diphenylazetidin-2-one

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: 357.45

Molecular Weight (Monoisotopic): 357.1729

AlogP: 5.13

#Rotatable Bonds: 5

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.16

References

1. Itzhak Y, Kalir A, Weissman BA, Cohen S..  (1981)  New analgesic drugs derived from phencyclidine.,  24  (5): [PMID:7241506] [10.1021/jm00137a004]

Source

Source(1):

• Scientific Literature