N-Methyl-N-[4-(1-methyl-1,2,5,6-tetrahydropyridine-3-yl)-benzyl]-N-(naphthalin-2-yl-methyl)-amine

ID: ALA3765685

Chembl Id: CHEMBL3765685

PubChem CID: 127041500

Max Phase: Preclinical

Molecular Formula: C25H28N2

Molecular Weight: 356.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC=C(c2ccc(CN(C)Cc3ccc4ccccc4c3)cc2)C1

Standard InChI:  InChI=1S/C25H28N2/c1-26-15-5-8-25(19-26)23-12-9-20(10-13-23)17-27(2)18-21-11-14-22-6-3-4-7-24(22)16-21/h3-4,6-14,16H,5,15,17-19H2,1-2H3

Standard InChI Key:  DYOSPPCRDYBBAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3765685

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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: 356.51

Molecular Weight (Monoisotopic): 356.2252

AlogP: 5.19

#Rotatable Bonds: 5

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.90

CX LogP: 5.01

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -0.51

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