Details of the Drug

General Information of Drug (ID: DMQF8JG)

Drug Name
6-ile-ustiloxin
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): 2 Molecular Weight (mw) 508.6
Logarithm of the Partition Coefficient (xlogp) -1.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H36N4O8
IUPAC Name
2-[[(3R,4S,7S,10S,11R)-7-[(2R)-butan-2-yl]-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid
Canonical SMILES
CC[C@@H](C)[C@H]1C(=O)N[C@@H]([C@@](OC2=C(C=CC(=C2)[C@H]([C@@H](C(=O)N1)NC)O)O)(C)CC)C(=O)NCC(=O)O
InChI
InChI=1S/C24H36N4O8/c1-6-12(3)17-21(33)28-20(23(35)26-11-16(30)31)24(4,7-2)36-15-10-13(8-9-14(15)29)19(32)18(25-5)22(34)27-17/h8-10,12,17-20,25,29,32H,6-7,11H2,1-5H3,(H,26,35)(H,27,34)(H,28,33)(H,30,31)/t12-,17+,18+,19-,20-,24-/m1/s1
InChIKey
HXTMSBIVCTYGAS-NBNOUWLYSA-N
Cross-matching ID
PubChem CID
56661181
TTD ID
D03CYV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tubulin beta (TUBB) TTYFKSZ NOUNIPROTAC Inhibitor [1]
Tubulin beta-2 chain (TUBB2) TTJ2PTI TBB2A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Total synthesis and biological evaluation of ustiloxin natural products and two analogs. Bioorg Med Chem Lett. 2006 Sep 15;16(18):4804-7.