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

ID: ALA358033

Chembl Id: CHEMBL358033

PubChem CID: 44368563

Max Phase: Preclinical

Molecular Formula: C27H27ClN2O

Molecular Weight: 430.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1)c1ccccc1Cl

Standard InChI:  InChI=1S/C27H27ClN2O/c28-23-14-8-7-13-22(23)27(31)29-25-21-15-17-30(18-16-21)26(25)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,21,24-26H,15-18H2,(H,29,31)/t25-,26-/m1/s1

Standard InChI Key:  YECFTEONBCBTGK-CLJLJLNGSA-N

Alternative Forms

1. Parent:

   

   ALA358033

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

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: 430.98

Molecular Weight (Monoisotopic): 430.1812

AlogP: 5.36

#Rotatable Bonds: 5

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.70

CX Basic pKa: 8.74

CX LogP: 5.60

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -0.30

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