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Compound Detail

CHEMBL2046491

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O=C(Cn1cnc2ccccc2c1=O)Nc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2046491
Phase Preclinical
Structure Type MOL
InChI Key PLHHDSZTZXIBKN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

313.7
MW (Da)
2.69
ALogP
4
HBA
1
HBD
64.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClN3O2
MW 313.74
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.01

Literature References

PubMed DOI Target Context # Activities
22449023 10.1021/jm201687d Prostaglandin E synthase 1
26088337 10.1016/j.bmc.2015.05.045 Prostaglandin E synthase 1

Data from ChEMBL 36 via Core Engine