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Compound Detail

CHEMBL301144

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COC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccc(CSC(C)C)cc3c3c4c(c5c6cc(CSC(C)C)ccc6n2c5c31)C(=O)NC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301144
Phase Preclinical
Structure Type MOL
InChI Key SIHPNVHZKXZMMW-HPXOIRBESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

643.8
MW (Da)
6.94
ALogP
9
HBA
2
HBD
94.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H37N3O5S2
MW 643.83
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness 0.61

Literature References

PubMed DOI Target Context # Activities
9191963 10.1021/jm970031d Choline O-acetyltransferase 3
9191963 10.1021/jm970031d High affinity nerve growth factor receptor 1

Data from ChEMBL 36 via Core Engine