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Compound Detail

CHEMBL498225

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COc1ccc(CCNc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1OC.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498225
Phase Preclinical
Structure Type MOL
InChI Key CUGJMKGESCQHIU-UHFFFAOYSA-M
Parent Compound CHEMBL1208116
Active Moiety CHEMBL1208116
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
2.96
ALogP
8
HBA
3
HBD
145.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N2NaO7S
MW 504.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.15

Literature References

PubMed DOI Target Context # Activities
19463000 10.1021/jm9003297 P2Y purinoceptor 12 2
20146483 10.1021/jm901851t 5'-nucleotidase 1

Data from ChEMBL 36 via Core Engine