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Compound Detail

CHEMBL462838

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O=c1cc(O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462838
Phase Preclinical
Structure Type MOL
InChI Key IIBRCFNAIIZNOC-YXZULKJRSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

260.2
MW (Da)
-3.15
ALogP
8
HBA
5
HBD
145.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12N2O7
MW 260.20
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.99

Literature References

PubMed DOI Target Context # Activities
19260677 10.1021/jm801224t NON-PROTEIN TARGET 8
19260677 10.1021/jm801224t MCF7 2
19260677 10.1021/jm801224t OCI-AML2 1
19260677 10.1021/jm801224t OVCAR-4 1
19260677 10.1021/jm801224t COLO 205 1
19260677 10.1021/jm801224t ADMET 1
19260677 10.1021/jm801224t T47D 1
19260677 10.1021/jm801224t PC-3 1
19260677 10.1021/jm801224t SNB-19 1

Data from ChEMBL 36 via Core Engine