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Compound Detail

CHEMBL4096625

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NS(=O)(=O)c1ccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096625
Phase Preclinical
Structure Type MOL
InChI Key MLHHQWFBCFDLQU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
3.51
ALogP
6
HBA
4
HBD
122.0
PSA (Ų)
0.32
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 C22H20N6O2S2
MW 464.58
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.83

Literature References

PubMed DOI Target Context # Activities
28291344 10.1021/acs.jmedchem.6b01774 Epidermal growth factor receptor 2
28291344 10.1021/acs.jmedchem.6b01774 Unchecked 2
28291344 10.1021/acs.jmedchem.6b01774 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine