Details of the Drug

General Information of Drug (ID: DM2GJZE)

Drug Name

2-amino-3-(m-tolylamino)naphthalene-1,4-dione

Synonyms

CHEMBL598551; 2-amino-3-(m-tolylamino)naphthalene-1,4-dione; MolPort-007-563-584; ZINC27548840; BDBM50306786; AKOS001660486; MCULE-4833073664; EU-0076855

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): 0

Molecular Weight (mw)

278.3

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H14N2O2
IUPAC Name: 2-amino-3-(3-methylanilino)naphthalene-1,4-dione
Canonical SMILES: CC1=CC(=CC=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N
InChI: InChI=1S/C17H14N2O2/c1-10-5-4-6-11(9-10)19-15-14(18)16(20)12-7-2-3-8-13(12)17(15)21/h2-9,19H,18H2,1H3
InChIKey: REWOWOXSGLQOHC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11976150
TTD ID: D06PYV

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.