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Compound Detail

CHEMBL25967

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COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)Nc3ccc(Cl)cc3)c(C(=O)O)c1O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25967
Phase Preclinical
Structure Type MOL
InChI Key IXWWKLDRSLBCKW-MKNNEFPQSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

674.1
MW (Da)
5.45
ALogP
10
HBA
7
HBD
198.3
PSA (Ų)
0.05
QED
3
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H24ClN3O9S
MW 674.09
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness 0.69

Literature References

PubMed DOI Target Context # Activities
11992772 10.1016/s0960-894x(02)00171-3 Steryl-sulfatase 1

Data from ChEMBL 36 via Core Engine