5-methoxy-N,N-diallyl-tryptamine

ID: ALA2391541

Chembl Id: CHEMBL2391541

Cas Number: 928822-98-4

PubChem CID: 50878551

Product Number: N188329

Max Phase: Preclinical

Molecular Formula: C17H22N2O

Molecular Weight: 270.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCN(CC=C)CCc1c[nH]c2ccc(OC)cc12

Standard InChI:  InChI=1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3

Standard InChI Key:  HGRHWEAUHXYNNP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2391541

   N,N-Diallyl-5-methoxytryptamine

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: 270.38

Molecular Weight (Monoisotopic): 270.1732

AlogP: 3.39

#Rotatable Bonds: 8

Polar Surface Area: 28.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.85

CX LogP: 3.61

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -0.62

References

1. Arunotayanun W, Dalley JW, Huang XP, Setola V, Treble R, Iversen L, Roth BL, Gibbons S..  (2013)  An analysis of the synthetic tryptamines AMT and 5-MeO-DALT: emerging 'Novel Psychoactive Drugs'.,  23  (11): [PMID:23602445] [10.1016/j.bmcl.2013.03.066]

2. Cozzi NV, Daley PF..  (2016)  Receptor binding profiles and quantitative structure-affinity relationships of some 5-substituted-N,N-diallyltryptamines.,  26  (3): [PMID:26739781] [10.1016/j.bmcl.2015.12.053]

Source

Source(1):

• Scientific Literature