Details of the Drug

General Information of Drug (ID: DMCU6XV)

Drug Name

Acid blue 25

Synonyms

Acid Blue 25; 6408-78-2; C.I. ACID BLUE 25; UNII-S2E15W6FSN; S2E15W6FSN; W-110136; CHEMBL256057; 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-(phenylamino)-, sodium salt (1:1); EINECS 229-068-1; EC 229-068-1; 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-(phenylamino)-, monosodium salt; C20H13N2NaO5S; SCHEMBL790822; DTXSID2044711; CTK8F7553; Sodium 1-amino-9,10-dioxo-4-phenylaminoanthracene-2-sulphonate; MFCD00001214; Acid Blue 25, Dye content 45 %; AKOS015894441; AN-19165; Q394; I04-8965; sodium 1

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

416.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

7

Chemical Identifiers

Formula: C20H13N2NaO5S
IUPAC Name: sodium;1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate
Canonical SMILES: C1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]
InChI: InChI=1S/C20H14N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,25,26,27);/q;+1/p-1
InChIKey: LIKZXCROQGHXTI-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 23675622
CAS Number: 6408-78-2
TTD ID: D08DXA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ecto-5'-nucleotidase (CD73)	TTK0O6Y	5NTD_HUMAN	Inhibitor	[1]
P2Y purinoceptor 2 (P2RY2)	TTOZHQC	P2RY2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Ecto-5'-nucleotidase (CD73)	DTT	NT5E	9.56E-01	0.33	0.37

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Development of potent and selective inhibitors of ecto-5'-nucleotidase based on an anthraquinone scaffold. J Med Chem. 2010 Mar 11;53(5):2076-86.