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]
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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
CAS Number: 294623-49-7
TTD ID: D0Z0PR

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.