ID: ALA1643336

Max Phase: Preclinical

Molecular Formula: C17H14INO

Molecular Weight: 375.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(C#CC(=O)c2ccc([125I])cc2)cc1

Standard InChI:  InChI=1S/C17H14INO/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-4,6-11H,1-2H3/i18-2

Standard InChI Key:  HESCKZRKOOSLOB-HGTLKWEASA-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: 375.21

Molecular Weight (Monoisotopic): 375.0120

AlogP: 3.59

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.70

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.45

Np Likeness Score: -0.90

References

1. Ono M, Watanabe H, Watanabe R, Haratake M, Nakayama M, Saji H..  (2011)  Diphenylpropynone derivatives as probes for imaging β-amyloid plaques in Alzheimer's brains.,  21  (1): [PMID:21145738] [10.1016/j.bmcl.2010.11.058]

Source

Source(1):

• Scientific Literature