Details of the Drug

General Information of Drug (ID: DMQ6GUY)

Drug Name

EOS100850

Synonyms

UNII-HQ700V0X06; HQ700V0X06; Inupadenant; Inupadenant [INN]; Inupadenant [USAN]; SCHEMBL20521605; WHO 11380; UNII-L9RDR3F7GU component QYCCLUSYHJXDEX-RWYGWLOXSA-N; 2246607-08-7; Thiazolo(5,4-E)(1,2,4)triazolo(1,5-C)pyrimidin-2(3H)-one, 5-amino-3-(2-(4-(2,4-difluoro-5-(2-((S)-methylsulfinyl)ethoxy)phenyl)-1-piperazinyl)ethyl)-8-(2-furanyl)-; Thiazolo(5,4-E)(1,2,4)triazolo(1,5-C)pyrimidin-2(3H)-one, 5-amino-3-(2-(4-(2,4-difluoro-5-(2-(methylsulfinyl)ethoxy)phenyl)-1-piperazinyl)ethyl)-8-(2-furanyl)-, (+)-

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

604.7

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C25H26F2N8O4S2
IUPAC Name: 7-amino-10-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
Canonical SMILES: C[S@](=O)CCOC1=C(C=C(C(=C1)N2CCN(CC2)CCN3C4=C(C5=NC(=NN5C(=N4)N)C6=CC=CO6)SC3=O)F)F
InChI: InChI=1S/C25H26F2N8O4S2/c1-41(37)12-11-39-19-14-17(15(26)13-16(19)27)33-7-4-32(5-8-33)6-9-34-22-20(40-25(34)36)23-29-21(18-3-2-10-38-18)31-35(23)24(28)30-22/h2-3,10,13-14H,4-9,11-12H2,1H3,(H2,28,30)/t41-/m0/s1
InChIKey: QYCCLUSYHJXDEX-RWYGWLOXSA-N

Cross-matching ID

PubChem CID: 135346794
CAS Number: 2246607-08-7
TTD ID: DS2J7Q

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03873883) First-in-Human Study of EOS100850 in Patients With Cancer. U.S. National Institutes of Health.
2	National Cancer Institute Drug Dictionary (drug name EOS100850).