[125I]-(1E,4E)-1-(4-Aminophenyl)-5-(4-iodophenyl)penta-1,4-dien-3-one

ID: ALA1767208

Chembl Id: CHEMBL1767208

PubChem CID: 52937744

Max Phase: Preclinical

Molecular Formula: C17H14INO

Molecular Weight: 375.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(/C=C/C(=O)/C=C/c2ccc([125I])cc2)cc1

Standard InChI:  InChI=1S/C17H14INO/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12H,19H2/b11-5+,12-6+/i18-2

Standard InChI Key:  RTFHQGDTAYUXOT-BKVUQSSPSA-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

Calculated Properties

Molecular Weight: 375.21

Molecular Weight (Monoisotopic): 375.0120

AlogP: 4.17

#Rotatable Bonds: 4

Polar Surface Area: 43.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.08

CX LogP: 4.93

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.50

Np Likeness Score: -0.20

References

1. Cui M, Ono M, Kimura H, Liu B, Saji H..  (2011)  Synthesis and structure-affinity relationships of novel dibenzylideneacetone derivatives as probes for β-amyloid plaques.,  54  (7): [PMID:21417461] [10.1021/jm101404k]

Source

Source(1):

• Scientific Literature