[2-(2-Chloro-phenyl)-ethyl]-[(2R,3R)-2-(2,2-diphenyl-ethyl)-1-aza-bicyclo[2.2.2]oct-3-yl]-amine

ID: ALA153042

Chembl Id: CHEMBL153042

PubChem CID: 15037920

Max Phase: Preclinical

Molecular Formula: C28H31ClN2

Molecular Weight: 431.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccccc1CCN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C28H31ClN2/c29-25-14-8-7-9-21(25)15-18-30-27-24-16-19-31(20-17-24)28(27)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-14,24,26-28,30H,15-20H2/t27-,28-/m1/s1

Standard InChI Key:  LKTXZRZNGUFCKQ-VSGBNLITSA-N

Alternative Forms

1. Parent:

   

   ALA153042

   [2-(2-Chloro-phenyl)-ethyl]-[(2R,3R)-2-(2,2-diphenyl-ethyl)-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: 431.02

Molecular Weight (Monoisotopic): 430.2176

AlogP: 5.77

#Rotatable Bonds: 7

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 6.37

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -0.10

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