ID: ALA4097677

Max Phase: Preclinical

Molecular Formula: C12H18INO

Molecular Weight: 192.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)CC[N+](C)(C)C2.[I-]

Standard InChI:  InChI=1S/C12H18NO.HI/c1-13(2)7-6-10-8-12(14-3)5-4-11(10)9-13;/h4-5,8H,6-7,9H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  YWASSVRYTISOMT-UHFFFAOYSA-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: 192.28

Molecular Weight (Monoisotopic): 192.1383

AlogP: 1.83

#Rotatable Bonds: 1

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -2.37

CX LogD: -2.37

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.62

Np Likeness Score: 0.56

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