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Compound Detail

CHEMBL488859

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CCCN1C(=O)NC2(CCN(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)CC2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488859
Phase Preclinical
Structure Type MOL
InChI Key ROOAZSFNNONQFB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
2.65
ALogP
7
HBA
1
HBD
107.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N7O2
MW 437.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.40

Pharmacokinetic Data

Parameter Value Units Species
CL 45.0 mL.min-1.kg-1 Rattus norvegicus
F 58.0 % Rattus norvegicus
T1/2 1.9 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