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Compound Detail

CHEMBL55567

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CCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCC)ccc5n5c4c1n2C1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55567
Phase Preclinical
Structure Type MOL
InChI Key XIKCRRWSJXYZMA-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)
0.13
QED
2
Ro5 Violations
9
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 0.54

Literature References

PubMed DOI Target Context # Activities
9191963 10.1021/jm970031d Choline O-acetyltransferase 4
9191963 10.1021/jm970031d High affinity nerve growth factor receptor 1

Data from ChEMBL 36 via Core Engine