Details of the Drug

General Information of Drug (ID: DMX4DQH)

Drug Name
Delanzomib
Synonyms
((R)-1-((2S,3R)-3-hydroxy-2-(6-phenylpicolinamido)butanamido)-3-methylbutan-2-yl)boronic acid; s1157; ZINC202536926; SB16695; SW219161-1; boronic acid, b-[(1r)-1-[[(2s,3r)-3-hydroxy-1-oxo-2-[[(6-phenyl-2-pyridinyl)carbonyl]amino]butyl]amino]-3-methylbutyl]-
Indication
Disease Entry ICD 11 Status REF
Multiple myeloma 2A83 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 413.3
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C21H28BN3O5
IUPAC Name
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
Canonical SMILES
B([C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)O
InChI
InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
InChIKey
SJFBTAPEPRWNKH-CCKFTAQKSA-N
Cross-matching ID
PubChem CID
24800541
ChEBI ID
CHEMBL270515
CAS Number
847499-27-8
UNII
6IF28942WO
DrugBank ID
DB11956
TTD ID
D0VO0T
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proteasome (PS) TTU7ZMG NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Overview of proteasome inhibitor-based anti-cancer therapies: perspective on bortezomib and second generation proteasome inhibitors versus future generation inhibitors of ubiquitin-proteasome system.Curr Cancer Drug Targets. 2014;14(6):517-36.
2 Novel, orally active, proteasome inhibitor, delanzomib (CEP-18770), ameliorates disease symptoms and glomerulonephritis in two preclinical mouse models of SLE. Int Immunopharmacol. 2012 Jan;12(1):257-70.