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Compound Detail

CHEMBL4647741

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CCSc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCO3)cc(SCC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647741
Phase Preclinical
Structure Type MOL
InChI Key KKPFLYJHQYEVFI-LXANVCGNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

616.8
MW (Da)
6.43
ALogP
10
HBA
1
HBD
100.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36N4O4S2
MW 616.81
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.67

Literature References

PubMed DOI Target Context # Activities
31810890 10.1016/j.bmc.2019.115213 Mycobacterium tuberculosis 2
31810890 10.1016/j.bmc.2019.115213 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine