Details of the Drug

General Information of Drug (ID: DMIHYKG)

Drug Name

1,4-diaminoanthracene-9,10-dione

Synonyms

1,4-Diaminoanthraquinone; 128-95-0; 1,4-diaminoanthracene-9,10-dione; Disperse violet 1; Krisolamine; 1,4-Diamino anthraquinone; Grasol Violet R; Seacyl Violet R; Acetate Red Violet R; 9,10-Anthracenedione, 1,4-diamino-; Setacyl Violet R; Oil Violet R; Disperse Violet K; Resiren Violet TR; Oracet Violet 2R; Gracet Violet 2R; Setile Violet 3R; Duranol Violet 2R; Nacelan Violet 4R; Cibacet Violet 2R; Amacel heliotrope R; Dispersive Violet K; Solvent Violet 11; Cibacete Violet 2R; Perliton Violet 3R; Nyloquinone Violet R; Artisil Viole

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

238.24

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H10N2O2
IUPAC Name: 1,4-diaminoanthracene-9,10-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)N)N
InChI: InChI=1S/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 31420
CAS Number: 128-95-0
TTD ID: D0L4WN

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]

------------------------------------------------------------------------------------

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Protein c-Fos (FOS)	OTJBUVWS	FOS_HUMAN	Gene/Protein Processing	[2]

------------------------------------------------------------------------------------

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.
2	Effects of hair dye ingredients on the oxidative stress response: Modulation of the mRNA expressions of NRF2, HO-1, and FOS in HaCaT keratinocytes. Contact Dermatitis. 2020 May;82(5):332-334. doi: 10.1111/cod.13478. Epub 2020 Feb 6.