(2-Methoxy-benzyl)-((2R,3R)-2-phenethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-amine

ID: ALA152011

Chembl Id: CHEMBL152011

PubChem CID: 14986146

Max Phase: Preclinical

Molecular Formula: C22H28N2O

Molecular Weight: 336.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1

Standard InChI:  InChI=1S/C22H28N2O/c1-25-21-10-6-5-9-19(21)16-23-22-18-11-13-24(14-12-18)20(22)15-17-7-3-2-4-8-17/h2-10,18,20,22-23H,11-16H2,1H3/t20-,22-/m1/s1

Standard InChI Key:  JTNZAZWXIUSVNY-IFMALSPDSA-N

Alternative Forms

1. Parent:

   

   ALA152011

   (2-Methoxy-benzyl)-((2R,3R)-2-phenethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-amine

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: 336.48

Molecular Weight (Monoisotopic): 336.2202

AlogP: 3.49

#Rotatable Bonds: 6

Polar Surface Area: 24.50

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.09

CX LogP: 3.82

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -0.13

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