Details of the Drug

General Information of Drug (ID: DMWP59B)

Drug Name

ATI-2042

Synonyms

Budiodarone

Indication

Disease Entry	ICD 11	Status	REF
Atrial fibrillation	BC81.3	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

703.3

Logarithm of the Partition Coefficient (xlogp)

7

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C27H31I2NO5
IUPAC Name: [(2S)-butan-2-yl] 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate
Canonical SMILES: CC[C@H](C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
InChI: InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1
InChIKey: ZXOSVKYCXLTVGS-KRWDZBQOSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcium channel unspecific (CaC)	TT5HONZ	NOUNIPROTAC	Agonist	[2]
Ion channel unspecific (IC)	TTM7WCE	NOUNIPROTAC	Antagonist	[3]
Potassium channel unspecific (KC)	TT1VOHK	NOUNIPROTAC	Agonist	[2]
Sodium channel unspecific (NaC)	TTRK8B9	NOUNIPROTAC	Agonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00389792) Efficacy and Safety Study of an Antiarrhythmic Drug to Treat Atrial Fibrillation in Patients With Pacemakers. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	A randomized trial of budiodarone in paroxysmal atrial fibrillation. J Interv Card Electrophysiol. 2012 Jun;34(1):1-9.