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

ID: ALA357717

Chembl Id: CHEMBL357717

Cas Number: 135007-71-5

PubChem CID: 12225557

Max Phase: Preclinical

Molecular Formula: C27H30N2

Molecular Weight: 382.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CN[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H30N2/c1-4-10-21(11-5-1)20-28-26-24-16-18-29(19-17-24)27(26)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-28H,16-20H2/t26-,27-/m1/s1

Standard InChI Key:  SVHVLAGNGAWUQU-KAYWLYCHSA-N

Alternative Forms

1. Parent:

   

   ALA357717

   Benzyl-[(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: 382.55

Molecular Weight (Monoisotopic): 382.2409

AlogP: 5.07

#Rotatable Bonds: 6

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: 9.70

CX LogP: 5.48

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: 0.21

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