Details of the Drug

General Information of Drug (ID: DMW19LB)

Drug Name

PSB-0952

Synonyms

CHEMBL590956

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

478.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C21H12FN2NaO7S
IUPAC Name: sodium;1-amino-4-(2-carboxy-4-fluoroanilino)-9,10-dioxoanthracene-2-sulfonate
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=C(C=C(C=C4)F)C(=O)O)S(=O)(=O)[O-])N.[Na+]
InChI: InChI=1S/C21H13FN2O7S.Na/c22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26;/h1-8,24H,23H2,(H,27,28)(H,29,30,31);/q;+1/p-1
InChIKey: MRYMOKKNOJHNGA-UHFFFAOYSA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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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.