5-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-1-(4-fluorophenyl)pentan-1-one

ID: ALA3740945

Chembl Id: CHEMBL3740945

PubChem CID: 127039470

Max Phase: Preclinical

Molecular Formula: C22H26FNO3

Molecular Weight: 371.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCCCC(=O)c1ccc(F)cc1)CC2

Standard InChI:  InChI=1S/C22H26FNO3/c1-26-21-13-17-10-12-24(15-18(17)14-22(21)27-2)11-4-3-5-20(25)16-6-8-19(23)9-7-16/h6-9,13-14H,3-5,10-12,15H2,1-2H3

Standard InChI Key:  LKJLUDDUQKUINH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740945

   ---

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: 371.45

Molecular Weight (Monoisotopic): 371.1897

AlogP: 4.25

#Rotatable Bonds: 8

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.44

CX LogP: 3.98

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -0.79

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