Details of the Drug

General Information of Drug (ID: DMX0PTO)

Drug Name

XR-368

Synonyms

Xenovulene; XR-7009

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Terminated	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

358.5

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H30O4
IUPAC Name: (1S,2S,5E,9E,12R,17R,20S)-15-hydroxy-5,8,8,12-tetramethyl-13,19-dioxatetracyclo[12.5.1.02,12.017,20]icosa-5,9,14-trien-16-one
Canonical SMILES: C/C/1=C\\CC(/C=C/C[C@@]2([C@@H](CC1)[C@H]3[C@@H]4[C@H](CO3)C(=O)C(=C4O2)O)C)(C)C
InChI: InChI=1S/C22H30O4/c1-13-6-7-15-19-16-14(12-25-19)17(23)18(24)20(16)26-22(15,4)10-5-9-21(2,3)11-8-13/h5,8-9,14-16,19,24H,6-7,10-12H2,1-4H3/b9-5+,13-8+/t14-,15-,16-,19-,22+/m0/s1
InChIKey: WDFUVZRTUNQXHC-KVPIFFDFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004007)
2	Regulation of neuronal and recombinant GABA(A) receptor ion channels by xenovulene A, a natural product isolated from Acremonium strictum. J Pharmacol Exp Ther. 1997 Aug;282(2):513-20.