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Compound Detail

CHEMBL381135

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C[S+]([O-])c1ccc(-c2ccccc2[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381135
Phase Preclinical
Structure Type MOL
InChI Key DNYDODQFKVGCDR-QVRKZYGESA-N
0
Targets
0
Activities
0
Assay Types
11
PK Parameters
8
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
4.00
ALogP
3
HBA
1
HBD
76.0
PSA (Ų)
0.63
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 C22H24N2O2S
MW 380.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.34

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