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Compound Detail

CHEMBL555860

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CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(-n2ccnc2)c1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL555860
Phase Preclinical
Structure Type MOL
InChI Key QNJRLPREAAQJIG-UHFFFAOYSA-N
Parent Compound CHEMBL1196079
Active Moiety CHEMBL1196079
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
3.90
ALogP
7
HBA
0
HBD
83.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25Cl2N3O4
MW 466.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.14

Literature References

PubMed DOI Target Context # Activities
8411014 10.1021/jm00072a017 Thromboxane-A synthase 1
8411014 10.1021/jm00072a017 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine