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Compound Detail

CHEMBL2017880

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

Basic Information

ChEMBL ID CHEMBL2017880
Phase Preclinical
Structure Type MOL
InChI Key VECCPBDRPYPRQP-HZSBTEGESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

660.9
MW (Da)
5.58
ALogP
10
HBA
1
HBD
141.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H52O9S
MW 660.87
Aromatic Rings 0
Heavy Atoms 46
NP-Likeness 2.31

Literature References

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

Data from ChEMBL 36 via Core Engine