cis-N,2-dibenzylquinuclidin-3-amine

ID: ALA4472492

Chembl Id: CHEMBL4472492

PubChem CID: 155535660

Max Phase: Preclinical

Molecular Formula: C21H26N2

Molecular Weight: 306.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CN[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C21H26N2/c1-3-7-17(8-4-1)15-20-21(19-11-13-23(20)14-12-19)22-16-18-9-5-2-6-10-18/h1-10,19-22H,11-16H2/t20-,21-/m1/s1

Standard InChI Key:  KVCSPXJPSUTKCH-NHCUHLMSSA-N

Alternative Forms

1. Parent:

   

   ALA4472492

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 306.45

Molecular Weight (Monoisotopic): 306.2096

AlogP: 3.48

#Rotatable Bonds: 5

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.61

CX LogP: 3.98

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: 0.00

References

1. 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

Source(1):

• Scientific Literature