Details of the Drug

General Information of Drug (ID: DME1TGM)

Drug Name
EXIGUAMINE B
Synonyms CHEMBL1221412
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): 1 Molecular Weight (mw) 508.5
Logarithm of the Partition Coefficient (xlogp) -1.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H26N5O7+
IUPAC Name
(4S,12R)-16-(2-aminoethyl)-4,9-dihydroxy-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=C5[C@@H](C[N+](C5=CC(=C4O2)O)(C)C)O)C(=O)C6=C(C3=O)C(=CN6)CCN)N(C1=O)C
InChI
InChI=1S/C25H25N5O7/c1-28-23(35)25(29(2)24(28)36)18-17(21(34)19-14(20(18)33)10(5-6-26)8-27-19)16-15-11(7-12(31)22(16)37-25)30(3,4)9-13(15)32/h7-8,13,32H,5-6,9,26H2,1-4H3,(H-,27,31,33,34)/p+1/t13-,25-/m1/s1
InChIKey
YOXFPJITBOPKPN-YMXBGEKHSA-O
Cross-matching ID
PubChem CID
24856337
ChEBI ID
CHEMBL50657
TTD ID
D08GZK
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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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Biomimetic synthesis of the IDO inhibitors exiguamine A and B. Nat Chem Biol. 2008 Sep;4(9):535-7.