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Compound Detail

CHEMBL4554726

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COc1cc(CNC(=O)c2ccc3nc(N)sc3c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554726
Phase Preclinical
Structure Type MOL
InChI Key VSAXNYJAYUJMFU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
2.83
ALogP
7
HBA
2
HBD
95.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O4S
MW 373.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.32

Literature References

PubMed DOI Target Context # Activities
30908048 10.1021/acs.jmedchem.8b02021 Unchecked 2
30908048 10.1021/acs.jmedchem.8b02021 Pteridine reductase 1 1
30908048 10.1021/acs.jmedchem.8b02021 Trypanosoma brucei 1
30908048 10.1021/acs.jmedchem.8b02021 Leishmania infantum 1
30908048 10.1021/acs.jmedchem.8b02021 Trypanosoma cruzi 1
30908048 10.1021/acs.jmedchem.8b02021 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30908048 10.1021/acs.jmedchem.8b02021 Cytochrome P450 1A2 1
30908048 10.1021/acs.jmedchem.8b02021 Cytochrome P450 2C9 1
30908048 10.1021/acs.jmedchem.8b02021 Cytochrome P450 2C19 1
30908048 10.1021/acs.jmedchem.8b02021 Cytochrome P450 2D6 1
30908048 10.1021/acs.jmedchem.8b02021 Cytochrome P450 3A4 1
30908048 10.1021/acs.jmedchem.8b02021 A549 1
30908048 10.1021/acs.jmedchem.8b02021 THP-1 1
30908048 10.1021/acs.jmedchem.8b02021 U2OS 1
30908048 10.1021/acs.jmedchem.8b02021 786-0 1

Data from ChEMBL 36 via Core Engine