Details of the Drug

General Information of Drug (ID: DMW6K80)

Drug Name
Oximidine II
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 429.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 2
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 9
Chemical Identifiers
Formula
C20H26F3N3O4
IUPAC Name
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
Canonical SMILES
C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C18H25N3O2.C2HF3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;3-2(4,5)1(6)7/h10-15,23H,1-7,9,20H2;(H,6,7)/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1
InChIKey
KVBUVKKLNZGQEE-NHKADLRUSA-N
Cross-matching ID
PubChem CID
23645676
CAS Number
361442-05-9
TTD ID
D07SKL
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
Vacuolar-type proton ATPase (v-ATPase) TTTK3BH NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of a novel antitumor benzolactone enamide class that selectively inhibits mammalian vacuolar-type (H+)-atpases. J Pharmacol Exp Ther. 2001 Apr;297(1):114-20.