ID: ALA3235487

Max Phase: Preclinical

Molecular Formula: C19H19IN2O2S

Molecular Weight: 466.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(I)c21

Standard InChI:  InChI=1S/C19H19IN2O2S/c20-17-3-1-2-16-15-5-4-14(12-18(15)25(23,24)19(16)17)22-11-10-21-8-6-13(22)7-9-21/h1-5,12-13H,6-11H2

Standard InChI Key:  BJNBJBFZIZJIQH-UHFFFAOYSA-N

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: 466.34

Molecular Weight (Monoisotopic): 466.0212

AlogP: 3.39

#Rotatable Bonds: 1

Polar Surface Area: 40.62

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: 7.07

CX LogP: 3.49

CX LogD: 3.33

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -0.94

References

1. Gao Y, Kellar KJ, Yasuda RP, Tran T, Xiao Y, Dannals RF, Horti AG..  (2013)  Derivatives of dibenzothiophene for positron emission tomography imaging of α7-nicotinic acetylcholine receptors.,  56  (19): [PMID:24050653] [10.1021/jm401184f]

Source

Source(1):

• Scientific Literature