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]
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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

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]

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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.