Details of the Drug

General Information of Drug (ID: DMTJDXY)

Drug Name

ESI-09

Synonyms

ESI 09; ESI09

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)

330.77

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H15ClN4O2
IUPAC Name: (1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
Canonical SMILES: CC(C)(C)C1=CC(=NO1)C(=O)/C(=N\\NC2=CC(=CC=C2)Cl)/C#N
InChI: InChI=1S/C16H15ClN4O2/c1-16(2,3)14-8-12(21-23-14)15(22)13(9-18)20-19-11-6-4-5-10(17)7-11/h4-8,19H,1-3H3/b20-13-
InChIKey: DXEATJQGQHDURZ-MOSHPQCFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Rap guanine nucleotide exchange factor 4 (EPAC2)	TTOS63B	RPGF4_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Isoform-specific antagonists of exchange proteins directly activated by cAMP. Proc Natl Acad Sci U S A. 2012 Nov 6;109(45):18613-8.
2	A novel EPAC-specific inhibitor suppresses pancreatic cancer cell migration and invasion. Mol Pharmacol. 2013 Jan;83(1):122-8.