(2R,3R)-2-(2,2-Diphenyl-ethyl)-3-(2-methoxy-benzyloxy)-1-aza-bicyclo[2.2.2]octane

ID: ALA449347

Chembl Id: CHEMBL449347

PubChem CID: 44368326

Max Phase: Preclinical

Molecular Formula: C28H31NO2

Molecular Weight: 413.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C28H31NO2/c1-30-25-15-9-8-14-24(25)20-31-28-23-16-18-29(19-17-23)27(28)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-28H,16-20H2,1H3/t27-,28-/m1/s1

Standard InChI Key:  QXSIOQKZUFLLLE-VSGBNLITSA-N

Alternative Forms

1. Parent:

   

   ALA449347

   (2R,3R)-2-(2,2-Diphenyl-ethyl)-3-(2-methoxy-benzyloxy)-1-aza-bicyclo[2.2.2]octane

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: 413.56

Molecular Weight (Monoisotopic): 413.2355

AlogP: 5.51

#Rotatable Bonds: 7

Polar Surface Area: 21.70

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.91

CX LogP: 5.64

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: 0.25

References

1. Howson W, Hodgson J, Richardson R, Walton L, Guard S, Watling K.  (1992)  An SAR study for the non-peptide substance P receptor (NK1) antagonist, CP-96,345.,  2  (6): [10.1016/S0960-894X(01)81197-5]

Source

Source(1):

• Scientific Literature