ID: ALA1830027

Max Phase: Preclinical

Molecular Formula: C17H12INO

Molecular Weight: 373.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)n1ccc2cc([125I])ccc21

Standard InChI:  InChI=1S/C17H12INO/c18-15-7-8-16-14(12-15)10-11-19(16)17(20)9-6-13-4-2-1-3-5-13/h1-12H/b9-6+/i18-2

Standard InChI Key:  BYGZFMHGQICMIH-DETBOVQPSA-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: 373.19

Molecular Weight (Monoisotopic): 372.9964

AlogP: 4.60

#Rotatable Bonds: 2

Polar Surface Area: 22.00

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.48

Np Likeness Score: -0.86

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