Details of the Drug

General Information of Drug (ID: DMDSC63)

Drug Name
VEL-0230
Synonyms NC-2300; Osteoporosis therapy (oral), Velcura/Nippon Chemiphar
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 309.33
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C14H24NNaO5
IUPAC Name
sodium;(2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
Canonical SMILES
CC(C)C[C@@H](COCC(C)C)NC(=O)[C@@H]1[C@H](O1)C(=O)[O-].[Na+]
InChI
InChI=1S/C14H25NO5.Na/c1-8(2)5-10(7-19-6-9(3)4)15-13(16)11-12(20-11)14(17)18;/h8-12H,5-7H2,1-4H3,(H,15,16)(H,17,18);/q;+1/p-1/t10-,11-,12-;/m0./s1
InChIKey
SGAKODIXAHVUKL-LFELFHSZSA-M
Cross-matching ID
PubChem CID
25102841
CAS Number
221144-20-3
TTD ID
D07BIK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin K (CTSK) TTDZN01 CATK_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 Rheumatoid arthritis
ICD Disease Classification FA20
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 Velcura Therapeutics, Inc. to Begin Clinical Trials in Rheumatoid Arthritis Patients. Velcura Therapeutics, Inc. JANUARY 07, 2009.
2 Discovery and parallel synthesis of a new class of cathepsin K inhibitors. Bioorg Med Chem Lett. 2001 Nov 19;11(22):2951-4.