Structure

InChI Key PDWUPXJEEYOOTR-UHFFFAOYSA-N
Smile N=C(N)NCc1cccc(I)c1
InChI
InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10IN3
Molecular Weight 275.09
AlogP 1.27
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 61.9
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 12.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Heart Failure 3 D006333 ClinicalTrials
Neuroblastoma 2 D009447 ClinicalTrials
Neuroendocrine Tumors 0 D018358 ClinicalTrials

Cross References

Resources Reference
ChEBI 92769
ChEMBL CHEMBL818
DrugBank DB06704
EPA CompTox DTXSID4048438
FDA SRS 35MRW7B4AD
SureChEMBL SCHEMBL140591
ZINC ZINC000001538318