Details of the Drug

General Information of Drug (ID: DM0BHL8)

Drug Name
CLIK-148
Synonyms SCHEMBL7207304
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 410.5
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H26N4O4
IUPAC Name
(2S,3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
Canonical SMILES
CN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2[C@H](O2)C(=O)NCCC3=CC=CC=N3
InChI
InChI=1S/C22H26N4O4/c1-26(2)22(29)17(14-15-8-4-3-5-9-15)25-21(28)19-18(30-19)20(27)24-13-11-16-10-6-7-12-23-16/h3-10,12,17-19H,11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1
InChIKey
SXMRSAGDCJGMTG-FHWLQOOXSA-N
Cross-matching ID
PubChem CID
9801663
TTD ID
DW24LQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin L (CTSL) TT36ETB CATL1_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cellular tumor antigen p53 (TP53) OTIE1VH3 P53_HUMAN Gene/Protein Processing [3]
Prohibitin 1 (PHB1) OTZNXYS2 PHB1_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Lysosomes as a therapeutic target. Nat Rev Drug Discov. 2019 Dec;18(12):923-948.
2 Structure-based development of specific inhibitors for individual cathepsins and their medical applications. Proc Jpn Acad Ser B Phys Biol Sci. 2011;87(2):29-39.
3 Inhibition of cathepsin L lowers the apoptotic threshold of glioblastoma cells by up-regulating p53 and transcription of caspases 3 and 7. Apoptosis. 2011 Jul;16(7):671-82. doi: 10.1007/s10495-011-0600-6.