(E)-N-Methyl-N-(4-(1-methyl-1,2,5,6-tetrahydropyridine-3-yl)benzyl)3-phenylprop-2-en-1-amine

ID: ALA3764452

Chembl Id: CHEMBL3764452

PubChem CID: 127041498

Max Phase: Preclinical

Molecular Formula: C23H28N2

Molecular Weight: 332.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC=C(c2ccc(CN(C)C/C=C/c3ccccc3)cc2)C1

Standard InChI:  InChI=1S/C23H28N2/c1-24(16-6-10-20-8-4-3-5-9-20)18-21-12-14-22(15-13-21)23-11-7-17-25(2)19-23/h3-6,8-15H,7,16-19H2,1-2H3/b10-6+

Standard InChI Key:  RLRHEFYKAJNXAZ-UXBLZVDNSA-N

Alternative Forms

1. Parent:

   

   ALA3764452

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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: 332.49

Molecular Weight (Monoisotopic): 332.2252

AlogP: 4.55

#Rotatable Bonds: 6

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: 8.84

CX LogP: 4.63

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -0.23

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