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

ID: ALA1767206

Chembl Id: CHEMBL1767206

PubChem CID: 52937345

Max Phase: Preclinical

Molecular Formula: C19H18INO

Molecular Weight: 403.26

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H18INO/c1-21(2)18-11-5-16(6-12-18)8-14-19(22)13-7-15-3-9-17(20)10-4-15/h3-14H,1-2H3/b13-7+,14-8+/i20-2

Standard InChI Key:  UMYSSXCAAUQOKN-GVTZFPMGSA-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: 403.26

Molecular Weight (Monoisotopic): 403.0433

AlogP: 4.65

#Rotatable Bonds: 5

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.73

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: -0.55

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