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Compound Detail

CHEMBL4649491

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COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccccc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649491
Phase Preclinical
Structure Type MOL
InChI Key XFLHOVXOVHFHQD-CSKARUKUSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.95
ALogP
6
HBA
1
HBD
86.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O4
MW 351.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.01

Literature References

PubMed DOI Target Context # Activities
32209296 10.1016/j.bmc.2020.115424 Carbonic anhydrase 2 1
32209296 10.1016/j.bmc.2020.115424 Carbonic anhydrase 9 1
32209296 10.1016/j.bmc.2020.115424 Carbonic anhydrase 5A, mitochondrial 1

Data from ChEMBL 36 via Core Engine