(3R,4S)-1-(4-Methoxy-phenyl)-3,4-diphenyl-azetidin-2-one

ID: ALA177816

Chembl Id: CHEMBL177816

PubChem CID: 9996668

Max Phase: Preclinical

Molecular Formula: C22H19NO2

Molecular Weight: 329.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N2C(=O)[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H19NO2/c1-25-19-14-12-18(13-15-19)23-21(17-10-6-3-7-11-17)20(22(23)24)16-8-4-2-5-9-16/h2-15,20-21H,1H3/t20-,21-/m1/s1

Standard InChI Key:  YCZSMQZWPLETRQ-NHCUHLMSSA-N

Alternative Forms

1. Parent:

   

   ALA177816

   (3R,4S)-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: 329.40

Molecular Weight (Monoisotopic): 329.1416

AlogP: 4.57

#Rotatable Bonds: 4

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -0.30

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