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Compound Detail

CHEMBL452313

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O=C(Nc1nc2sc3c(c2c(=O)s1)CCCC3)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452313
Phase Preclinical
Structure Type MOL
InChI Key QXMXACCMCBSBND-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.85
ALogP
5
HBA
1
HBD
59.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O2S2
MW 342.45
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.93

Literature References

PubMed DOI Target Context # Activities
18707884 10.1016/j.bmcl.2008.07.127 Multidrug resistance-associated protein 1 1
18707884 10.1016/j.bmcl.2008.07.127 ATP-binding cassette sub-family C member 2 1
18707884 10.1016/j.bmcl.2008.07.127 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine