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Compound Detail

CHEMBL2017178

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C=CCn1cc(-c2cc(CCC)ccc2O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017178
Phase Preclinical
Structure Type MOL
InChI Key RENQMUYHPXNCMS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
2.79
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17N3O
MW 243.31
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.72

Literature References

PubMed DOI Target Context # Activities
22494844 10.1016/j.bmc.2012.03.028 Prostaglandin G/H synthase 2 2
22494844 10.1016/j.bmc.2012.03.028 RAW264.7 2

Data from ChEMBL 36 via Core Engine