Details of the Drug

General Information of Drug (ID: DM8SP4X)

Drug Name

Arteminolide

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)

590.7

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C35H42O8
IUPAC Name: [(1'R,2'R,3S,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbutanoate
Canonical SMILES: CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC(C)C)[C@]4(C[C@@]56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
InChI: InChI=1S/C35H42O8/c1-16(2)12-23(37)41-22-14-18(4)24-21(36)13-17(3)25(24)28-26(22)35(31(39)43-28)15-34-11-10-32(35,6)29(34)27-20(8-9-33(34,7)40)19(5)30(38)42-27/h10-11,13,16,20,22,25-29,40H,5,8-9,12,14-15H2,1-4,6-7H3/t20-,22-,25-,26+,27-,28+,29-,32+,33+,34-,35+/m0/s1
InChIKey: RAKYLPJLLBOHHN-CFTUDFFSSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CAAX farnesyltransferase beta (FNTB)	TT7WZIJ	FNTB_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Modeling of binding modes and inhibition mechanism of some natural ligands of farnesyl transferase using molecular docking. J Med Chem. 2002 Mar 28;45(7):1460-5.