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Compound Detail

CHEMBL539394

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C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2OC(c3ccc(C(C)(C)C)cc3)=N[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539394
Phase Preclinical
Structure Type MOL
InChI Key UMIOAVPCTJXMOX-QBYPSISMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

652.9
MW (Da)
6.83
ALogP
9
HBA
2
HBD
118.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H52N2O6S
MW 652.90
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 1.12

Literature References

PubMed DOI Target Context # Activities
19433359 10.1016/j.bmcl.2009.04.112 Unchecked 2
19433359 10.1016/j.bmcl.2009.04.112 A549 1
19433359 10.1016/j.bmcl.2009.04.112 MCF7 1

Data from ChEMBL 36 via Core Engine