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

ID: ALA1767207

Chembl Id: CHEMBL1767207

PubChem CID: 52937745

Max Phase: Preclinical

Molecular Formula: C18H16INO

Molecular Weight: 389.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(/C=C/C(=O)/C=C/c2ccc([125I])cc2)cc1

Standard InChI:  InChI=1S/C18H16INO/c1-20-17-10-4-15(5-11-17)7-13-18(21)12-6-14-2-8-16(19)9-3-14/h2-13,20H,1H3/b12-6+,13-7+/i19-2

Standard InChI Key:  MSFNSFLHZNCRHZ-RPKLKCCOSA-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: 389.24

Molecular Weight (Monoisotopic): 389.0277

AlogP: 4.63

#Rotatable Bonds: 5

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.55

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.60

Np Likeness Score: -0.28

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