Details of the Drug

General Information of Drug (ID: DMZP32O)

• Drug Name: USTILOXIN A
• Synonyms: Ustiloxin A; 143557-93-1; AC1L4UT4; CHEMBL212074; Glycine, 2-((4-amino-4-carboxy-2-hydroxybutyl)sulfinyl)-threo-beta,5-dihydroxy-N-methyl-L-tyrosyl-L-valyl-3-hydroxy-L-isoleucyl-, cyclic (15-3)-ether, (2S-(1(S*),2R*,4R*))-; (2S,4S)-2-amino-5-[[(2R,3S,6S,9S,10R)-9-(carboxymethylcarbamoyl)-10-ethyl-2,13-dihydroxy-10-methyl-3-(methylamino)-4,7-dioxo-6-propan-2-yl-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-15-yl]sulfinyl]-4-hydroxypentanoic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 673.7
  Logarithm of the Partition Coefficient (xlogp); -6.8
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 15
• Chemical Identifiers:
  Formula: C28H43N5O12S
  IUPAC Name: (2S,4S)-2-amino-5-[[(3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-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-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid
  Canonical SMILES: CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2S(=O)C[C@H](C[C@@H](C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C
  InChI: InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/t13-,15-,20-,21-,22+,23+,28+,46?/m0/s1
  InChIKey: QRLBQXQEGMBXFM-MWFNQMQISA-N
• Cross-matching ID:
  PubChem CID: 164454
  ChEBI ID: CHEMBL212074
  CAS Number: 143557-93-1
  TTD ID: D0S6FK
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.