General Information of Drug (ID: DMR6GJK)

Drug Name
Butirosin B
Synonyms
Ambuyrosin A; AC1Q5OCU; AC1L1DSB; SCHEMBL19944113; C21H41N5O12; D-Streptamine, O-2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)-O-(beta-D-xylofuranosyl-(1-5))-N(sup 1)-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-; Butirosin A from Bacillus vitellinus; LS-16557; 4-amino-n-{5-amino-4-[(2,6-diamino-2,6-dideoxyhexopyranosyl)oxy]-2-hydroxy-3-(pentofuranosyloxy)cyclohexyl}-2-hydroxybutanamide; LS-147025
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): 4 Molecular Weight (mw) 555.6
Logarithm of the Partition Coefficient (xlogp) -7.3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 12
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C21H41N5O12
IUPAC Name
(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
Canonical SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N
InChI
InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1
InChIKey
XEQLFNPSYWZPOW-HBYCGHPUSA-N
Cross-matching ID
PubChem CID
12302172
ChEBI ID
CHEBI:65110
CAS Number
34291-03-7
TTD ID
D0KE3S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial 16S ribosomal RNA (Bact 16S rRNA) TT38DW5 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 RNA as a target for small molecules. Curr Opin Chem Biol. 2000 Dec;4(6):678-86.