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Compound Detail

CHEMBL373986

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COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@@H](C)N(C)C(=O)CC[C@H](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 CHEMBL373986
Phase Preclinical
Structure Type MOL
InChI Key YCOIJPSIDUQDNN-ASXNYXQOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

812.5
MW (Da)
5.69
ALogP
12
HBA
2
HBD
156.5
PSA (Ų)
0.17
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 C38H54ClN3O10S2
MW 812.45
Aromatic Rings 1
Heavy Atoms 54
NP-Likeness 2.14

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