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Compound Detail

CHEMBL4458628

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COc1cc(OC)cc(C(=O)Nc2nc(-c3ccncc3)c(N3CCN(C)CC3)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458628
Phase Preclinical
Structure Type MOL
InChI Key ZMHQIFIILUEBEW-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.23
ALogP
8
HBA
1
HBD
79.8
PSA (Ų)
0.63
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 C22H25N5O3S
MW 439.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.39

Literature References

PubMed DOI Target Context # Activities
31327678 10.1016/j.bmc.2019.05.041 No relevant target 2
31327678 10.1016/j.bmc.2019.05.041 Transient receptor potential cation channel subfamily V member 4 1

Data from ChEMBL 36 via Core Engine