Details of the Drug

General Information of Drug (ID: DMMZH3Q)

• Drug Name: Exiguamine A
• Synonyms: CHEMBL468547; BDBM21975

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 492.5
  Logarithm of the Partition Coefficient (xlogp); -0.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C25H26N5O6+
  IUPAC Name: (12R)-16-(2-aminoethyl)-9-hydroxy-1',3',6,6-tetramethylspiro[11-oxa-18-aza-6-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(13),2,7,9,15(19),16-hexaene-12,5'-imidazolidine]-2',4',14,20-tetrone
  Canonical SMILES: CN1C(=O)[C@]2(C3=C(C4=C5CC[N+](C5=CC(=C4O2)O)(C)C)C(=O)C6=C(C3=O)C(=CN6)CCN)N(C1=O)C
  InChI: InChI=1S/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+1/t25-/m1/s1
  InChIKey: UEKKREMMIOJMRO-RUZDIDTESA-O
• Cross-matching ID:
  PubChem CID: 16066751
  ChEBI ID: CHEBI:50655
  TTD ID: D0MC4U

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Indoleamine 2,3-dioxygenase 1 (IDO1)	TTZJYKH	I23O1_HUMAN	Inhibitor	[1]

References

• [1] Synthesis of indoleamine 2,3-dioxygenase inhibitory analogues of the sponge alkaloid exiguamine A. J Med Chem. 2008 May 8;51(9):2634-7.