2-{4-[3-(2-Fluoroethyl)-1H-indol-1-yl]butyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

ID: ALA3740876

Chembl Id: CHEMBL3740876

PubChem CID: 127039148

Max Phase: Preclinical

Molecular Formula: C25H31FN2O2

Molecular Weight: 410.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCCCn1cc(CCF)c3ccccc31)CC2

Standard InChI:  InChI=1S/C25H31FN2O2/c1-29-24-15-19-10-14-27(17-21(19)16-25(24)30-2)12-5-6-13-28-18-20(9-11-26)22-7-3-4-8-23(22)28/h3-4,7-8,15-16,18H,5-6,9-14,17H2,1-2H3

Standard InChI Key:  VXHOWPXWYPZLHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740876

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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: 410.53

Molecular Weight (Monoisotopic): 410.2370

AlogP: 5.01

#Rotatable Bonds: 9

Polar Surface Area: 26.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.33

CX LogP: 4.75

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -0.90

References

1. Xie F, Kniess T, Neuber C, Deuther-Conrad W, Mamat C, Lieberman BP, Liu B, Mach RH, Brust P, Steinbach J, Pietzsch J, Jia H.  (2015)  Novel indole-based sigma-2 receptor ligands: synthesis, structureaffinity relationship and antiproliferative activity,  6  (6): [10.1039/C5MD00079C]

Source

Source(1):

• Scientific Literature