ID: ALA253176

Max Phase: Preclinical

Molecular Formula: C16H17N3S

Molecular Weight: 283.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(-c2cn3cc(S[11CH3])ccc3n2)cc1

Standard InChI:  InChI=1S/C16H17N3S/c1-18(2)13-6-4-12(5-7-13)15-11-19-10-14(20-3)8-9-16(19)17-15/h4-11H,1-3H3/i3-1

Standard InChI Key:  WOYCDVDURLTMAW-KTXUZGJCSA-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: 283.40

Molecular Weight (Monoisotopic): 283.1143

AlogP: 3.79

#Rotatable Bonds: 3

Polar Surface Area: 20.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.45

CX LogP: 3.53

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -2.07

References

1. Cai L, Liow JS, Zoghbi SS, Cuevas J, Baetas C, Hong J, Shetty HU, Seneca NM, Brown AK, Gladding R, Temme SS, Herman MM, Innis RB, Pike VW..  (2008)  Synthesis and evaluation of N-methyl and S-methyl 11C-labeled 6-methylthio-2-(4'-N,N-dimethylamino)phenylimidazo[1,2-a]pyridines as radioligands for imaging beta-amyloid plaques in Alzheimer's disease.,  51  (1): [PMID:18078311] [10.1021/jm700970s]

Source

Source(1):

• Scientific Literature