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Compound Detail

CHEMBL444039

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CCCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCCC)ccc5n5c4c1n2C1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444039
Phase Preclinical
Structure Type MOL
InChI Key CMAAJKFJPMUHEN-GWAZHQGNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

671.9
MW (Da)
7.72
ALogP
9
HBA
2
HBD
94.7
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H41N3O5S2
MW 671.88
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness 0.52

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