Details of the Drug

General Information of Drug (ID: DMRAN9T)

Drug Name

1-amino-2,4-bis(phenylthio)anthracene-9,10-dione

Synonyms

CHEMBL600009; ChemDiv1_000050; AC1MZ0W8; 1-amino-2,4-bis(phenylthio)anthracene-9,10-dione; SCHEMBL13944330; HMS587C06; MolPort-003-717-430; ZINC4421222; BDBM50306772; AKOS001588262; MCULE-8570323585; 1-amino-2,4-bis(phenylthio)anthra-9,10-quinone

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)

439.6

Logarithm of the Partition Coefficient (xlogp)

6.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C26H17NO2S2
IUPAC Name: 1-amino-2,4-bis(phenylsulfanyl)anthracene-9,10-dione
Canonical SMILES: C1=CC=C(C=C1)SC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)SC5=CC=CC=C5
InChI: InChI=1S/C26H17NO2S2/c27-24-21(31-17-11-5-2-6-12-17)15-20(30-16-9-3-1-4-10-16)22-23(24)26(29)19-14-8-7-13-18(19)25(22)28/h1-15H,27H2
InChIKey: XAJKSCYRAOFPAT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3890693
TTD ID: D01VJT

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	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists. J Med Chem. 2010 Feb 25;53(4):1799-809.