Details of the Drug

General Information of Drug (ID: DMJW72O)

Drug Name

SB-416

Synonyms

UNII-344PKU9JSY; 344PKU9JSY; 63589-10-6; SB-416; 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[(4-methoxyphenyl)amino]-9,10-dioxo-, monosodium salt; CHEMBL401735; 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[(4-methoxyphenyl)amino]-9,10-dioxo-, sodium salt (1:1); 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-((4-methoxyphenyl)amino)-9,10-dioxo-, monosodium salt; 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-((4-methoxyphenyl)amino)-9,10-dioxo-, sodium salt (1:1); EINECS 264-344-5; AC1Q1VH1

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

446.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

8

Chemical Identifiers

Formula: C21H15N2NaO6S
IUPAC Name: sodium;1-amino-4-(4-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
Canonical SMILES: COC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]
InChI: InChI=1S/C21H16N2O6S.Na/c1-29-12-8-6-11(7-9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25;/h2-10,23H,22H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKey: UKZVMBMYDRZSBX-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 23680506
CAS Number: 63589-10-6
TTD ID: D06DBA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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
P2Y purinoceptor 2 (P2RY2)	DTT	P2RY2	7.03E-10	0.14	0.52

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Combinatorial synthesis of anilinoanthraquinone derivatives and evaluation as non-nucleotide-derived P2Y2 receptor antagonists. Bioorg Med Chem Lett. 2008 Jan 1;18(1):223-7.