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Compound Detail

CHEMBL4217984

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COc1ccc(Nc2nc(N(C)C)c(C(=O)c3cnc4ccccn34)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4217984
Phase Preclinical
Structure Type MOL
InChI Key YYRWKHSUWOQQJO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.84
ALogP
8
HBA
1
HBD
71.8
PSA (Ų)
0.50
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 C20H19N5O2S
MW 393.47
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.86

Literature References

PubMed DOI Target Context # Activities
29138027 10.1016/j.bmcl.2017.10.060 Unchecked 2
29138027 10.1016/j.bmcl.2017.10.060 A549 1
29138027 10.1016/j.bmcl.2017.10.060 HeLa 1
29138027 10.1016/j.bmcl.2017.10.060 U-87 MG 1
29138027 10.1016/j.bmcl.2017.10.060 Peritoneal macrophage 1

Data from ChEMBL 36 via Core Engine