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Compound Detail

CHEMBL4539530

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NC[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(I)c4c(N)ncnc43)C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539530
Phase Preclinical
Structure Type MOL
InChI Key JPAKKFRFVDYXIO-KTCMLSIRSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.2
MW (Da)
-0.36
ALogP
7
HBA
4
HBD
123.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16IN5O2
MW 401.21
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.74

Literature References

PubMed DOI Target Context # Activities
27410258 10.1021/acs.jmedchem.6b00689 Adenosine kinase 5

Data from ChEMBL 36 via Core Engine