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Compound Detail

CHEMBL2011398

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COc1cccc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011398
Phase Preclinical
Structure Type MOL
InChI Key VQDORRNVPJIXGX-ZROIWOOFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.71
ALogP
7
HBA
1
HBD
92.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N2O5S2
MW 388.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.68

Literature References

PubMed DOI Target Context # Activities
22444877 10.1016/j.bmc.2012.02.052 Unchecked 2

Data from ChEMBL 36 via Core Engine