[125I]-5-(5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl)-N,N-dimethylpyridin-2-amine

ID: ALA3134119

PubChem CID: 76322167

Max Phase: Preclinical

Molecular Formula: C15H13IN4O

Molecular Weight: 392.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-c2nnc(-c3ccc([125I])cc3)o2)cn1

Standard InChI:  InChI=1S/C15H13IN4O/c1-20(2)13-8-5-11(9-17-13)15-19-18-14(21-15)10-3-6-12(16)7-4-10/h3-9H,1-2H3/i16-2

Standard InChI Key:  NZAAVLOQHLEMML-RFLHHMENSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.8862   -3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -4.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -3.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -2.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -3.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194   -2.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -2.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620   -3.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7446   -4.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694   -4.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859   -3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1747   -4.7060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567   -5.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8980   -4.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -4.6185    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
  2 21  1  0
M  ISO  1  21 125
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: 392.20

Molecular Weight (Monoisotopic): 392.0134

AlogP: 3.47

#Rotatable Bonds: 3

Polar Surface Area: 55.05

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.95

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -1.76

References

1. Watanabe H, Ono M, Kimura H, Matsumura K, Yoshimura M, Iikuni S, Okamoto Y, Ihara M, Takahashi R, Saji H.  (2014)  Novel radioiodinated 1,3,4-oxadiazole derivatives with improved in vivo properties for SPECT imaging of -amyloid plaques,  5  (1): [10.1039/C3MD00189J]

Source

Source(1):

• Scientific Literature