ID: ALA3126523

Max Phase: Preclinical

Molecular Formula: C18H16INO2

Molecular Weight: 405.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(/C=C2\COc3ccc([125I])cc3C2=O)cc1

Standard InChI:  InChI=1S/C18H16INO2/c1-20(2)15-6-3-12(4-7-15)9-13-11-22-17-8-5-14(19)10-16(17)18(13)21/h3-10H,11H2,1-2H3/b13-9+/i19-2

Standard InChI Key:  VCOZZZCGZMKASL-LSUYQHJZSA-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: 405.24

Molecular Weight (Monoisotopic): 405.0226

AlogP: 4.02

#Rotatable Bonds: 2

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.66

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -0.71

References

1. Gan C, Zhao Z, Nan DD, Yin B, Hu J..  (2014)  Homoisoflavonoids as potential imaging agents for β-amyloid plaques in Alzheimer's disease.,  76  [PMID:24583352] [10.1016/j.ejmech.2014.02.020]

Source

Source(1):

• Scientific Literature