ID: ALA3134118

Max Phase: Preclinical

Molecular Formula: C15H13IN4O

Molecular Weight: 392.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(-c2nnc(-c3cccc([125I])c3)o2)cn1

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

Standard InChI Key:  SFJFWWCABWHCLD-RFLHHMENSA-N

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

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: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

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: -1.82

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