(3R,4S)-3-Decyl-1-(4-methoxy-phenyl)-4-phenyl-azetidin-2-one

ID: ALA178591

Chembl Id: CHEMBL178591

PubChem CID: 44386562

Max Phase: Preclinical

Molecular Formula: C26H35NO2

Molecular Weight: 393.57

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H35NO2/c1-3-4-5-6-7-8-9-13-16-24-25(21-14-11-10-12-15-21)27(26(24)28)22-17-19-23(29-2)20-18-22/h10-12,14-15,17-20,24-25H,3-9,13,16H2,1-2H3/t24-,25-/m1/s1

Standard InChI Key:  XICXLYHRUHIKDF-JWQCQUIFSA-N

Alternative Forms

1. Parent:

   

   ALA178591

   (3R,4S)-3-decyl-1-(4-methoxyphenyl)-4-phenylazetidin-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: 393.57

Molecular Weight (Monoisotopic): 393.2668

AlogP: 6.93

#Rotatable Bonds: 12

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: 7.18

CX LogD: 7.18

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.29

Np Likeness Score: 0.06

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