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Compound Detail

CHEMBL550705

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C[C@@]1(O)[C@@H](CSSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@]2(C)O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550705
Phase Preclinical
Structure Type MOL
InChI Key QAZCITJZZCEFJH-JQZHWGLUSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

592.7
MW (Da)
-0.77
ALogP
18
HBA
6
HBD
238.6
PSA (Ų)
0.11
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N10O6S2
MW 592.66
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness 0.54

Literature References

PubMed DOI Target Context # Activities
19596199 10.1016/j.bmc.2009.06.013 NAD kinase 2
19596199 10.1016/j.bmc.2009.06.013 Inosine-5'-monophosphate dehydrogenase 1 1
19596199 10.1016/j.bmc.2009.06.013 Inosine-5'-monophosphate dehydrogenase 2 1
19596199 10.1016/j.bmc.2009.06.013 L-lactate dehydrogenase 1

Data from ChEMBL 36 via Core Engine