[(2R,3R)-2-(2,2-Diphenyl-ethyl)-1-aza-bicyclo[2.2.2]oct-3-yl]-(2-trifluoromethyl-benzyl)-amine

ID: ALA345711

Chembl Id: CHEMBL345711

Cas Number: 135330-43-7

PubChem CID: 131871

Max Phase: Preclinical

Molecular Formula: C28H29F3N2

Molecular Weight: 450.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C28H29F3N2/c29-28(30,31)24-14-8-7-13-23(24)19-32-26-22-15-17-33(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,32H,15-19H2/t26-,27-/m1/s1

Standard InChI Key:  SJOKZBTYGQAZNH-KAYWLYCHSA-N

Alternative Forms

1. Parent:

   

   ALA345711

   3-(2-Trifluoromethylbenzylamino)-2-benzhydrylquinuclidine

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: 450.55

Molecular Weight (Monoisotopic): 450.2283

AlogP: 6.09

#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: 9.52

CX LogP: 6.36

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -0.17

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