4-(3-(4-[125I]Iodophenyl)-1,2,4-oxadiazol-5-yl)aniline

ID: ALA498844

PubChem CID: 44560738

Max Phase: Preclinical

Molecular Formula: C14H10IN3O

Molecular Weight: 363.16

Molecule Type: Small molecule

Names and Identifiers

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

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.3591   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -0.6539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    0.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -1.7202    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -1.8275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  5  1  2  0
 10 11  2  0
 11  6  1  0
  3  6  1  0
  1  2  1  0
 12 13  2  0
  6  7  2  0
 13 14  1  0
  2  3  2  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  3  4  1  0
 16 17  2  0
 17 12  1  0
  1 12  1  0
  8  9  2  0
 15 18  1  0
  4  5  1  0
  9 19  1  0
M  ISO  1  18 125
M  END

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: 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: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

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