ID: ALA4070098

Max Phase: Preclinical

Molecular Formula: C14H18INO2

Molecular Weight: 232.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+]12CCC[C@@H]1c1cc3c(cc1CC2)OCO3.[I-]

Standard InChI:  InChI=1S/C14H18NO2.HI/c1-15-5-2-3-12(15)11-8-14-13(16-9-17-14)7-10(11)4-6-15;/h7-8,12H,2-6,9H2,1H3;1H/q+1;/p-1/t12-,15?;/m1./s1

Standard InChI Key:  WTWBYKLODFKUNB-DJDUHJHYSA-M

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

Properties

Molecular Weight: 232.30

Molecular Weight (Monoisotopic): 232.1332

AlogP: 2.25

#Rotatable Bonds: 0

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -2.12

CX LogD: -2.12

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: 1.56

References

1. Crestey F, Jensen AA, Soerensen C, Magnus CB, Andreasen JT, Peters GHJ, Kristensen JL..  (2018)  Dual Nicotinic Acetylcholine Receptor α4β2 Antagonists/α7 Agonists: Synthesis, Docking Studies, and Pharmacological Evaluation of Tetrahydroisoquinolines and Tetrahydroisoquinolinium Salts.,  61  (4): [PMID:29384668] [10.1021/acs.jmedchem.7b01895]

Source

Source(1):

• Scientific Literature