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Compound Detail

CHEMBL4776524

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Cc1cc(Nc2c(NCc3ccccn3)c(=O)c2=O)ccc1N1CCSCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776524
Phase Preclinical
Structure Type MOL
InChI Key ZQXRKOYFQYIAJF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.89
ALogP
7
HBA
2
HBD
74.3
PSA (Ų)
0.62
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 C21H22N4O2S
MW 394.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.81

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.09 hr Mus musculus
T1/2 0.15 hr Homo sapiens

Literature References

PubMed DOI Target Context # Activities
32927218 10.1016/j.ejmech.2020.112538 Unchecked 5
32927218 10.1016/j.ejmech.2020.112538 ADMET 4
32927218 10.1016/j.ejmech.2020.112538 Vero 1
32927218 10.1016/j.ejmech.2020.112538 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine