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

ID: ALA3763738

Chembl Id: CHEMBL3763738

PubChem CID: 127041495

Max Phase: Preclinical

Molecular Formula: C21H25N3O2

Molecular Weight: 351.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC=C(c2ccc(CN(C)Cc3ccc([N+](=O)[O-])cc3)cc2)C1

Standard InChI:  InChI=1S/C21H25N3O2/c1-22-13-3-4-20(16-22)19-9-5-17(6-10-19)14-23(2)15-18-7-11-21(12-8-18)24(25)26/h4-12H,3,13-16H2,1-2H3

Standard InChI Key:  XJBNLBRREGJKMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763738

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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: 351.45

Molecular Weight (Monoisotopic): 351.1947

AlogP: 3.95

#Rotatable Bonds: 6

Polar Surface Area: 49.62

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.65

CX LogP: 3.96

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -0.78

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