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

ID: ALA3785628

Chembl Id: CHEMBL3785628

PubChem CID: 127031897

Max Phase: Preclinical

Molecular Formula: C25H26N2O

Molecular Weight: 370.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCc1cn(C)c2ccccc12)Cc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C25H26N2O/c1-26(17-16-21-19-27(2)25-11-7-6-10-24(21)25)18-20-12-14-23(15-13-20)28-22-8-4-3-5-9-22/h3-15,19H,16-18H2,1-2H3

Standard InChI Key:  XPQXULVNJPNTCK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3785628

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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: 370.50

Molecular Weight (Monoisotopic): 370.2045

AlogP: 5.65

#Rotatable Bonds: 7

Polar Surface Area: 17.40

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.44

CX LogP: 5.75

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -0.95

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