Details of the Drug

General Information of Drug (ID: DMMEH12)

Drug Name
L-006235-1
Synonyms
294623-49-7; L 006235; CHEMBL426819; N-(1-((cyanomethyl)carbamoyl)cyclohexyl)-4-(2-(4-methylpiperazin-1-yl)thiazol-4-yl)benzamide; L006235; N-[1-[[(Cyanomethyl)amino]carbonyl]cyclohexyl]-4-[2-(4-methyl-1-piperazinyl)-4-thiazolyl]benzamide; L-006235-1; SCHEMBL6183485; CTK8E9371; BDBM19854; DTXSID90432735; MolPort-023-276-653; BCP28510; ZINC3993799; AKOS024457410; basic piperazine-containing compound, 1; NCGC00371088-01; RT-013466; CRA-013783/L-006235; J-017526; L-006235; L-006,235
Indication
Disease Entry ICD 11 Status REF
Osteoarthritis FA00-FA05 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 466.6
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H30N6O2S
IUPAC Name
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
Canonical SMILES
CN1CCN(CC1)C2=NC(=CS2)C3=CC=C(C=C3)C(=O)NC4(CCCCC4)C(=O)NCC#N
InChI
InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
InChIKey
FIVYCSWOCXEWSE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9912381
ChEBI ID
CHEMBL426819
CAS Number
294623-49-7
TTD ID
D0Z0PR
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin B (CTSB) TTF2LRI CATB_HUMAN Inhibitor [2]
Cathepsin K (CTSK) TTDZN01 CATK_HUMAN Inhibitor [2]
Cathepsin L (CTSL) TT36ETB CATL1_HUMAN Inhibitor [2]
Cathepsin S (CTSS) TTUMQVO CATS_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Osteoarthritis
ICD Disease Classification FA00-FA05
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cathepsin K (CTSK) DTT CTSK 2.85E-01 -1.14 -2.61
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibition of cathepsin K reduces cartilage degeneration in the anterior cruciate ligament transection rabbit and murine models of osteoarthritis. Bone. 2012 Jun;50(6):1250-9.
2 Lysosomotropism of basic cathepsin K inhibitors contributes to increased cellular potencies against off-target cathepsins and reduced functional se... J Med Chem. 2005 Dec 1;48(24):7535-43.