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
  CAS Number: 143557-93-1
  TTD ID: D0S6FK

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.