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Compound Detail

CHEMBL3769416

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O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC34CC5CC(CC(C5)C3)C4)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769416
Phase Preclinical
Structure Type MOL
InChI Key QCXSVJHCNUKVIE-ANYAAINRSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
3.76
ALogP
9
HBA
3
HBD
105.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30FN5O3S
MW 511.62
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.24

Literature References

PubMed DOI Target Context # Activities
26756468 10.1021/acs.jmedchem.5b01402 Adenosine receptor A2a 2
26756468 10.1021/acs.jmedchem.5b01402 Adenosine receptor A1 2
26756468 10.1021/acs.jmedchem.5b01402 Adenosine receptor A2b 2

Data from ChEMBL 36 via Core Engine