3-[4-(dimethylamino)phenyl]-1-(4-iodophenyl)prop-2-yn-1-one

ID: ALA1643336

PubChem CID: 50942503

Max Phase: Preclinical

Molecular Formula: C17H14INO

Molecular Weight: 375.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C#CC(=O)c2ccc([125I])cc2)cc1

Standard InChI:  InChI=1S/C17H14INO/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-4,6-11H,1-2H3/i18-2

Standard InChI Key:  HESCKZRKOOSLOB-HGTLKWEASA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.9764   -8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -9.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -9.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -9.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -8.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -7.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -7.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -7.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -8.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -9.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166  -10.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337  -10.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456  -10.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361   -9.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -8.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641  -10.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721  -11.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745  -10.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -9.6434    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  3  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  7  9  2  0
 17 19  1  0
  4  5  1  0
  2 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: 375.21

Molecular Weight (Monoisotopic): 375.0120

AlogP: 3.59

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.70

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.45

Np Likeness Score: -0.90

References

1. Ono M, Watanabe H, Watanabe R, Haratake M, Nakayama M, Saji H..  (2011)  Diphenylpropynone derivatives as probes for imaging β-amyloid plaques in Alzheimer's brains.,  21  (1): [PMID:21145738] [10.1016/j.bmcl.2010.11.058]

Source

Source(1):

• Scientific Literature