4-[1-(4-[125I]-iodophenyl)-1H-1,2,3-triazol-4-yl]-N-methylbenzenamine

ID: ALA229378

PubChem CID: 16736231

Max Phase: Preclinical

Molecular Formula: C15H13IN4

Molecular Weight: 376.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(-c2cn(-c3ccc([125I])cc3)nn2)cc1

Standard InChI:  InChI=1S/C15H13IN4/c1-17-13-6-2-11(3-7-13)15-10-20(19-18-15)14-8-4-12(16)5-9-14/h2-10,17H,1H3/i16-2

Standard InChI Key:  IOKFQOKMKXKIFI-RFLHHMENSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.1827    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    0.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    0.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    1.1665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647    1.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -1.4124    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6  9  1  0
  1  2  2  0
  3  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  9 10  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 11 14  1  0
  4  5  1  0
 17 20  1  0
M  ISO  1  20 125
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: 376.20

Molecular Weight (Monoisotopic): 376.0185

AlogP: 3.58

#Rotatable Bonds: 3

Polar Surface Area: 42.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.68

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: -2.00

References

1. Qu W, Kung MP, Hou C, Oya S, Kung HF..  (2007)  Quick assembly of 1,4-diphenyltriazoles as probes targeting beta-amyloid aggregates in Alzheimer's disease.,  50  (14): [PMID:17569520] [10.1021/jm070467l]

Source

Source(1):

• Scientific Literature