[123I]-2-(4-iodo-1H-1,2,3-triazol-1-yl)acetic acid

ID: ALA2062930

Chembl Id: CHEMBL2062930

PubChem CID: 70694845

Max Phase: Preclinical

Molecular Formula: C4H4IN3O2

Molecular Weight: 253.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cn1cc([123I])nn1

Standard InChI:  InChI=1S/C4H4IN3O2/c5-3-1-8(7-6-3)2-4(9)10/h1H,2H2,(H,9,10)/i5-4

Standard InChI Key:  LYEAOPYLXGHDLZ-OGZNNWFJSA-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

Calculated Properties

Molecular Weight: 253.00

Molecular Weight (Monoisotopic): 252.9348

AlogP: -0.03

#Rotatable Bonds: 2

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.09

CX Basic pKa: ┄

CX LogP: 0.46

CX LogD: -3.06

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.75

Np Likeness Score: -1.83

References

1. Darwish A, Blacker M, Janzen N, Rathmann SM, Czorny S, Hillier SM, Joyal JL, Babich JW, Valliant JF..  (2012)  Triazole Appending Agent (TAAG): A New Synthon for Preparing Iodine-Based Molecular Imaging and Radiotherapy Agents.,  3  (4): [PMID:24900470] [10.1021/ml300003v]

Source

Source(1):

• Scientific Literature