[125I]-(E)-1-(5-iodo-1H-indol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

ID: ALA1830026

Chembl Id: CHEMBL1830026

PubChem CID: 56680479

Max Phase: Preclinical

Molecular Formula: C18H14INO2

Molecular Weight: 403.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)n2ccc3cc([125I])ccc32)cc1

Standard InChI:  InChI=1S/C18H14INO2/c1-22-16-6-2-13(3-7-16)4-9-18(21)20-11-10-14-12-15(19)5-8-17(14)20/h2-12H,1H3/b9-4+/i19-2

Standard InChI Key:  LSYZIOTZQQOBSP-PVYCNWPZSA-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: 403.22

Molecular Weight (Monoisotopic): 403.0069

AlogP: 4.61

#Rotatable Bonds: 3

Polar Surface Area: 31.23

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.47

Np Likeness Score: -0.79

References

1. Yang Y, Duan XH, Deng JY, Jin B, Jia HM, Liu BL..  (2011)  Novel imaging agents for β-amyloid plaque based on the N-benzoylindole core.,  21  (18): [PMID:21802289] [10.1016/j.bmcl.2011.06.077]

Source

Source(1):

• Scientific Literature