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

ID: ALA49683

Chembl Id: CHEMBL49683

PubChem CID: 10411348

Max Phase: Preclinical

Molecular Formula: C31H29NO2

Molecular Weight: 447.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N2C(=O)[C@@](CCCc3ccccc3)(c3ccccc3)[C@H]2c2ccccc2)cc1

Standard InChI:  InChI=1S/C31H29NO2/c1-34-28-21-19-27(20-22-28)32-29(25-15-7-3-8-16-25)31(30(32)33,26-17-9-4-10-18-26)23-11-14-24-12-5-2-6-13-24/h2-10,12-13,15-22,29H,11,14,23H2,1H3/t29-,31+/m1/s1

Standard InChI Key:  VEQHEOQNNHYICV-VEEOACQBSA-N

Alternative Forms

1. Parent:

   

   ALA49683

   (3S,4R)-1-(4-Methoxy-phenyl)-3,4-diphenyl-3-(3-phenyl-propyl)-azetidin-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: 447.58

Molecular Weight (Monoisotopic): 447.2198

AlogP: 6.74

#Rotatable Bonds: 8

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: 7.34

CX LogD: 7.34

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -0.07

References

1. Burnett DA, Caplen MA, Davis HR, Burrier RE, Clader JW..  (1994)  2-Azetidinones as inhibitors of cholesterol absorption.,  37  (12): [PMID:8021912] [10.1021/jm00038a001]

2. 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