Details of the Drug

General Information of Drug (ID: DM0RUQ8)

Drug Name

ANNULIN A

Synonyms

annulin A; CHEMBL465019; SCHEMBL10013625

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): 0

Molecular Weight (mw)

360.4

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C19H20O7
IUPAC Name: methyl 6-ethyl-3,5-dihydroxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate
Canonical SMILES: CCC1=C(C2=C(C=C1C)C(=O)C3=C(C2=O)C(OC3(C)C)(C(=O)OC)O)O
InChI: InChI=1S/C19H20O7/c1-6-9-8(2)7-10-11(14(9)20)16(22)13-12(15(10)21)18(3,4)26-19(13,24)17(23)25-5/h7,20,24H,6H2,1-5H3
InChIKey: YRVWWGFREKZPIN-UHFFFAOYSA-N

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	Indoleamine 2,3-dioxygenase inhibitors from the Northeastern Pacific Marine Hydroid Garveia annulata. J Nat Prod. 2006 Oct;69(10):1496-9.