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Compound Detail

CHEMBL210041

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COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@@H](C)N(C)C(=O)CCC(C)(C)SSC)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210041
Phase Preclinical
Structure Type MOL
InChI Key LTLNAIFGVAUBEJ-WQCJECMWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

826.5
MW (Da)
6.08
ALogP
12
HBA
2
HBD
156.5
PSA (Ų)
0.16
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H56ClN3O10S2
MW 826.47
Aromatic Rings 1
Heavy Atoms 55
NP-Likeness 2.10

Literature References

PubMed DOI Target Context # Activities
16821799 10.1021/jm060319f SK-BR-3 1
16821799 10.1021/jm060319f KB 1

Data from ChEMBL 36 via Core Engine