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Compound Detail

CHEMBL2017881

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CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](Cc5sc(N)nc5C4(C)C)[C@]3(C)C(=O)C[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017881
Phase Preclinical
Structure Type MOL
InChI Key XEWHWHKKXSHJJY-WYCGJLPHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

600.8
MW (Da)
4.94
ALogP
9
HBA
3
HBD
139.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H48N2O6S
MW 600.82
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 2.14

Literature References

PubMed DOI Target Context # Activities
22472043 10.1016/j.bmc.2012.03.001 A549 2

Data from ChEMBL 36 via Core Engine