(2S,3S,4R,5R)-3,4-Dihydroxy-5-(6-{3-[4-(pyrimidin-2-ylsulfamoyl)-phenyl]-ureido}-purin-9-yl)-tetrahydro-furan-2-carboxylic acid ethylamide

ID: ALA382787

PubChem CID: 10793431

Max Phase: Preclinical

Molecular Formula: C23H24N10O7S

Molecular Weight: 584.58

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C23H24N10O7S/c1-2-24-20(36)17-15(34)16(35)21(40-17)33-11-29-14-18(27-10-28-19(14)33)31-23(37)30-12-4-6-13(7-5-12)41(38,39)32-22-25-8-3-9-26-22/h3-11,15-17,21,34-35H,2H2,1H3,(H,24,36)(H,25,26,32)(H2,27,28,30,31,37)/t15-,16+,17-,21+/m0/s1

Standard InChI Key:  QRRCPELOVIBHAK-GRXQJBFDSA-N

Molfile:  

     RDKit          2D

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M  END

Associated Targets(non-human)

Adora3 Adenosine A3 receptor (846 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 584.58Molecular Weight (Monoisotopic): 584.1550AlogP: -0.18#Rotatable Bonds: 8
Polar Surface Area: 235.47Molecular Species: NEUTRALHBA: 13HBD: 6
#RO5 Violations: 3HBA (Lipinski): 17HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 6.88CX Basic pKa: 2.15CX LogP: -0.78CX LogD: -1.28
Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.16Np Likeness Score: -0.84

References

1. González MP, Terán C, Teijeira M..  (2006)  A topological function based on spectral moments for predicting affinity toward A3 adenosine receptors.,  16  (5): [PMID:16356715] [10.1016/j.bmcl.2005.11.063]

Source