2-(5-(2-(4-(dimethylamino)phenyl)ethynyl)-3-[125I]iodopyridin-2-yloxy)ethanol

ID: ALA231707

PubChem CID: 44432262

Max Phase: Preclinical

Molecular Formula: C17H17IN2O2

Molecular Weight: 408.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C#Cc2cnc(OCCO)c([125I])c2)cc1

Standard InChI:  InChI=1S/C17H17IN2O2/c1-20(2)15-7-5-13(6-8-15)3-4-14-11-16(18)17(19-12-14)22-10-9-21/h5-8,11-12,21H,9-10H2,1-2H3/i18-2

Standard InChI Key:  ZAFMFCYTFSTOIW-HGTLKWEASA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.0529   -1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2258   -1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975   -2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256   -3.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4502   -2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -2.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5446   -2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2750   -2.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9291   -2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281   -3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1519   -3.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5764   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1710   -1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3486   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5924   -0.9494    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.4013   -2.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8033   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6283   -3.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0511   -2.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  3  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  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
 17 12  1  0
 16 18  1  0
  7  9  1  0
 15 19  1  0
  4  5  1  0
 19 20  1  0
  6 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  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: 408.24

Molecular Weight (Monoisotopic): 408.0335

AlogP: 2.52

#Rotatable Bonds: 4

Polar Surface Area: 45.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.78

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -1.02

References

1. Qu W, Kung MP, Hou C, Jin LW, Kung HF..  (2007)  Radioiodinated aza-diphenylacetylenes as potential SPECT imaging agents for beta-amyloid plaque detection.,  17  (13): [PMID:17502139] [10.1016/j.bmcl.2007.04.062]

Source

Source(1):

• Scientific Literature