N-(4-Chlorobenzyl)-N-methyl-4-(1-methyl-1,2,5,6-tetrahydropyridine-3-yl)-benzylamine

ID: ALA3765017

Chembl Id: CHEMBL3765017

PubChem CID: 127041496

Max Phase: Preclinical

Molecular Formula: C21H25ClN2

Molecular Weight: 340.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC=C(c2ccc(CN(C)Cc3ccc(Cl)cc3)cc2)C1

Standard InChI:  InChI=1S/C21H25ClN2/c1-23-13-3-4-20(16-23)19-9-5-17(6-10-19)14-24(2)15-18-7-11-21(22)12-8-18/h4-12H,3,13-16H2,1-2H3

Standard InChI Key:  YXFLCSMNZHAHIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3765017

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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: 340.90

Molecular Weight (Monoisotopic): 340.1706

AlogP: 4.69

#Rotatable Bonds: 5

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.77

CX LogP: 4.62

CX LogD: 2.51

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -0.64

References

1. Keller M, Wolfgardt A, Müller C, Wilcken R, Böckler FM, Oliaro-Bosso S, Ferrante T, Balliano G, Bracher F..  (2016)  Arylpiperidines as a new class of oxidosqualene cyclase inhibitors.,  109  [PMID:26745812] [10.1016/j.ejmech.2015.12.025]

Source

Source(1):

• Scientific Literature