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Compound Detail

CHEMBL528104

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CC(C)(C)Cn1c(CN2CCC3(CC2)NC(=O)NC3=O)cc2cnc(C#N)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL528104
Phase Preclinical
Structure Type MOL
InChI Key WEJPGRNAOBYGOM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
1.52
ALogP
7
HBA
2
HBD
115.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N7O2
MW 395.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.14

Pharmacokinetic Data

Parameter Value Units Species
CL 78.33 mL.min-1.kg-1 Rattus norvegicus
F 42.0 % Rattus norvegicus
T1/2 1.6 hr Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
18707091 10.1021/jm800626a Rattus norvegicus 5
18707091 10.1021/jm800626a Cathepsin K 2
18707091 10.1021/jm800626a ADMET 2
18707091 10.1021/jm800626a Procathepsin L 1
18707091 10.1021/jm800626a Cathepsin S 1
18707091 10.1021/jm800626a Serum 1

Data from ChEMBL 36 via Core Engine