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Compound Detail

CHEMBL201733

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CS(=O)(=O)c1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201733
Phase Preclinical
Structure Type MOL
InChI Key GORWCWVDSXJKFT-XJKSGUPXSA-N
0
Targets
0
Activities
0
Assay Types
11
PK Parameters
8
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
1.31
ALogP
6
HBA
1
HBD
121.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N2O5S2
MW 398.51
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.09

Pharmacokinetic Data

Parameter Value Units Species
CL - - Rattus norvegicus
CL - - Canis lupus familiaris
CL - - Saimiri sciureus
CL - - Rattus norvegicus
F - % Canis lupus familiaris
F - % Rattus norvegicus
F - % Saimiri sciureus
T1/2 - - Rattus norvegicus
T1/2 - - Canis lupus familiaris
T1/2 - - Saimiri sciureus
T1/2 - - Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
16451072 10.1021/jm051059p Rattus norvegicus 5
16451072 10.1021/jm051059p Cathepsin K 3
16451072 10.1021/jm051059p Canis familiaris 3
16451072 10.1021/jm051059p Squirrel monkey 3
16451072 10.1021/jm051059p Cathepsin (L and K) 1
16451072 10.1021/jm051059p Cathepsin (B and K) 1
16451072 10.1021/jm051059p Cathepsin (S and K) 1
16451072 10.1021/jm051059p Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine