Details of the Drug

General Information of Drug (ID: DMA8JH7)

• Drug Name: Ustiloxin D
• Synonyms: Ustiloxin D; 158243-18-6; AC1L4IRQ; CHEMBL386110; DTXSID90166386; (beta-R)-beta,3-Dihydroxy-N-methyl-L-tyrosyl-L-valyl-3-hydroxy-L-isoleucylglycine cyclic (1(sup 3)-3)-ether; Glycine, threo-beta,3-dihydroxy-N-methyl-L-tyrosyl-L-valyl-3-hydroxy-L-isoleucyl-, cyclic (1(3)-3)-ether; Glycine, (beta-R)-beta,3-dihydroxy-N-methyl-L-tyrosyl-L-valyl-3-hydroxy-L-isoleucyl-, cyclic (1(sup 3)-3)-ether

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 494.5
  Logarithm of the Partition Coefficient (xlogp); -2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C23H34N4O8
  IUPAC Name: 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid
  Canonical SMILES: CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C
  InChI: InChI=1S/C23H34N4O8/c1-6-23(4)19(22(34)25-10-15(29)30)27-20(32)16(11(2)3)26-21(33)17(24-5)18(31)12-7-8-13(28)14(9-12)35-23/h7-9,11,16-19,24,28,31H,6,10H2,1-5H3,(H,25,34)(H,26,33)(H,27,32)(H,29,30)/t16-,17-,18+,19+,23+/m0/s1
  InChIKey: GDXLZSYACWZHOC-ZNRYNLAGSA-N
• Cross-matching ID:
  PubChem CID: 157840
  CAS Number: 158243-18-6
  TTD ID: D07UWD

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]

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.