2-(1H-Indol-3-yl)-N-(quinolin-5-ylmethyl)ethanamine

ID: ALA3786066

Chembl Id: CHEMBL3786066

PubChem CID: 127032162

Max Phase: Preclinical

Molecular Formula: C20H19N3

Molecular Weight: 301.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc(CNCCc2c[nH]c3ccccc23)c2cccnc2c1

Standard InChI:  InChI=1S/C20H19N3/c1-2-8-20-17(6-1)16(14-23-20)10-12-21-13-15-5-3-9-19-18(15)7-4-11-22-19/h1-9,11,14,21,23H,10,12-13H2

Standard InChI Key:  RFSIJQFXEXIBQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786066

   ---

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: 301.39

Molecular Weight (Monoisotopic): 301.1579

AlogP: 4.05

#Rotatable Bonds: 5

Polar Surface Area: 40.71

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.99

CX LogP: 3.80

CX LogD: 1.30

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -0.85

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]

Source

Source(1):

• Scientific Literature