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Compound Detail

CHEMBL3787551

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C=C(C)Cn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787551
Phase Preclinical
Structure Type MOL
InChI Key BLMHTJNATWAMDL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
2.86
ALogP
7
HBA
0
HBD
64.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O3S2
MW 419.57
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.64

Literature References

PubMed DOI Target Context # Activities
26976215 10.1016/j.bmcl.2016.03.013 ADMET 1
26976215 10.1016/j.bmcl.2016.03.013 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine