(E)-N-Methyl-N-[4-(1-methyl-1,2,5,6-tetrahydropyridine-3-yl)-benzyl]-[3-(4-nitrophenyl)-prop-2-en-1]-amine

ID: ALA3763617

Chembl Id: CHEMBL3763617

PubChem CID: 127041499

Max Phase: Preclinical

Molecular Formula: C23H27N3O2

Molecular Weight: 377.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC=C(c2ccc(CN(C)C/C=C/c3ccc([N+](=O)[O-])cc3)cc2)C1

Standard InChI:  InChI=1S/C23H27N3O2/c1-24(15-3-5-19-9-13-23(14-10-19)26(27)28)17-20-7-11-21(12-8-20)22-6-4-16-25(2)18-22/h3,5-14H,4,15-18H2,1-2H3/b5-3+

Standard InChI Key:  ZWRNNQRRFXCJDU-HWKANZROSA-N

Alternative Forms

1. Parent:

   

   ALA3763617

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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: 377.49

Molecular Weight (Monoisotopic): 377.2103

AlogP: 4.46

#Rotatable Bonds: 7

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: 8.80

CX LogP: 4.57

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -0.57

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