(2R,3R)-2-(2,2-Diphenyl-ethyl)-1-aza-bicyclo[2.2.2]oct-3-ylamine

ID: ALA152055

Chembl Id: CHEMBL152055

Cas Number: 32531-19-4

PubChem CID: 12225562

Max Phase: Preclinical

Molecular Formula: C20H24N2

Molecular Weight: 292.43

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H24N2/c21-19-17-11-13-22(14-12-17)20(19)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-20H,11-14,21H2/t19-,20-/m1/s1

Standard InChI Key:  MECDCHFRZHLREI-WOJBJXKFSA-N

Associated Targets(Human)

TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

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
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CRT Chloroquine resistance transporter (206 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: 292.43Molecular Weight (Monoisotopic): 292.1939AlogP: 3.24#Rotatable Bonds: 3
Polar Surface Area: 29.26Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.71CX LogP: 3.32CX LogD: 0.91
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.94Np Likeness Score: 0.39

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]
2. Boudhar A, Ng XW, Loh CY, Chia WN, Tan ZM, Nosten F, Dymock BW, Tan KS..  (2016)  Overcoming chloroquine resistance in malaria: Design, synthesis and structure-activity relationships of novel chemoreversal agents.,  119  [PMID:27173385] [10.1016/j.ejmech.2016.04.058]

Source