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

ID: ALA356912

Chembl Id: CHEMBL356912

PubChem CID: 10202046

Max Phase: Preclinical

Molecular Formula: C27H29ClN2

Molecular Weight: 417.00

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Clc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C27H29ClN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2/t26-,27-/m1/s1

Standard InChI Key:  LURXNRSWKKLLDE-KAYWLYCHSA-N

Associated Targets(non-human)

TACR1 Neurokinin 1 receptor (881 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tacr1 Neurokinin 1 receptor (938 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TACR2 Neurokinin 2 receptor (128 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tacr3 Neurokinin 3 receptor (158 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 417.00Molecular Weight (Monoisotopic): 416.2019AlogP: 5.72#Rotatable Bonds: 6
Polar Surface Area: 15.27Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.16CX LogP: 6.08CX LogD: 4.27
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.55Np Likeness Score: -0.14

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.,  (6): [10.1016/S0960-894X(01)81197-5]

Source