Details of the Drug

General Information of Drug (ID: DMJMDNX)

Drug Name

1-amino-4-chloroanthracene-9,10-dione

Synonyms

1-Amino-4-chloroanthraquinone; 1-amino-4-chloroanthracene-9,10-dione; 2872-47-1; 4-Chloro-1-aminoanthraquinone; 4-Amino-4-chloroanthraquinone; ANTHRAQUINONE, 1-AMINO-4-CHLORO-; C.I. 62805; NSC 39927; BRN 0916373; 1-Amino-4-chloro-9,10-anthracenedione; 9,10-Anthracenedione, 1-amino-4-chloro-; CHEMBL603094; NSC39927; AC1L2AVQ; 9, 1-amino-4-chloro-; 4-14-00-00440 (Beilstein Handbook Reference); SCHEMBL5109323; CTK4G1984; DTXSID50182880; MolPort-000-643-769; AWACQBFBMROGQC-UHFFFAOYSA-N; ZINC4792024; NSC-39927; BDBM50306769; STK238272

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)

257.67

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H8ClNO2
IUPAC Name: 1-amino-4-chloroanthracene-9,10-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)Cl)N
InChI: InChI=1S/C14H8ClNO2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,16H2
InChIKey: AWACQBFBMROGQC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 17884
CAS Number: 2872-47-1
TTD ID: D0H5HP

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.