N-(4-Chlorobenzyl)-N-methyl-1-[4-(1-methylpiperidin-4-yl)-phenyl]-methanamine

ID: ALA3764585

Chembl Id: CHEMBL3764585

PubChem CID: 127042122

Max Phase: Preclinical

Molecular Formula: C21H27ClN2

Molecular Weight: 342.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(c2ccc(CN(C)Cc3ccc(Cl)cc3)cc2)CC1

Standard InChI:  InChI=1S/C21H27ClN2/c1-23-13-11-20(12-14-23)19-7-3-17(4-8-19)15-24(2)16-18-5-9-21(22)10-6-18/h3-10,20H,11-16H2,1-2H3

Standard InChI Key:  IFDGQFUYOOYEGE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764585

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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: 342.91

Molecular Weight (Monoisotopic): 342.1863

AlogP: 4.78

#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: 9.21

CX LogP: 4.73

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -1.04

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