ID: ALA498844

Max Phase: Preclinical

Molecular Formula: C14H10IN3O

Molecular Weight: 363.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(-c2nc(-c3ccc([125I])cc3)no2)cc1

Standard InChI:  InChI=1S/C14H10IN3O/c15-11-5-1-9(2-6-11)13-17-14(19-18-13)10-3-7-12(16)8-4-10/h1-8H,16H2/i15-2

Standard InChI Key:  FQPAQISAGHRKKG-VLPIPSKASA-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: 363.16

Molecular Weight (Monoisotopic): 362.9869

AlogP: 3.59

#Rotatable Bonds: 2

Polar Surface Area: 64.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.45

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: -1.73

References

1. Ono M, Haratake M, Saji H, Nakayama M..  (2008)  Development of novel beta-amyloid probes based on 3,5-diphenyl-1,2,4-oxadiazole.,  16  (14): [PMID:18550375] [10.1016/j.bmc.2008.05.054]

Source

Source(1):

• Scientific Literature