N-(4-Methoxybenzyl)-2-(1-methyl-1H-indol-3-yl)ethanamine

ID: ALA3785756

Chembl Id: CHEMBL3785756

PubChem CID: 127031546

Max Phase: Preclinical

Molecular Formula: C19H22N2O

Molecular Weight: 294.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNCCc2cn(C)c3ccccc23)cc1

Standard InChI:  InChI=1S/C19H22N2O/c1-21-14-16(18-5-3-4-6-19(18)21)11-12-20-13-15-7-9-17(22-2)10-8-15/h3-10,14,20H,11-13H2,1-2H3

Standard InChI Key:  QVCDWXGZKZGTKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3785756

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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: 294.40

Molecular Weight (Monoisotopic): 294.1732

AlogP: 3.52

#Rotatable Bonds: 6

Polar Surface Area: 26.19

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.63

CX LogP: 3.71

CX LogD: 1.51

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -0.84

References

1. Bertamino A, Ostacolo C, Ambrosino P, Musella S, Di Sarno V, Ciaglia T, Soldovieri MV, Iraci N, Fernandez Carvajal A, de la Torre-Martinez R, Ferrer-Montiel A, Gonzalez Muniz R, Novellino E, Taglialatela M, Campiglia P, Gomez-Monterrey I..  (2016)  Tryptamine-Based Derivatives as Transient Receptor Potential Melastatin Type 8 (TRPM8) Channel Modulators.,  59  (5): [PMID:26847872] [10.1021/acs.jmedchem.5b01914]

2. Musella S, di Sarno V, Ciaglia T, Sala M, Spensiero A, Scala MC, Ostacolo C, Andrei G, Balzarini J, Snoeck R, Novellino E, Campiglia P, Bertamino A, Gomez-Monterrey IM..  (2016)  Identification of an indol-based derivative as potent and selective varicella zoster virus (VZV) inhibitor.,  124  [PMID:27639368] [10.1016/j.ejmech.2016.09.014]

Source

Source(1):

• Scientific Literature