(Rp)-[[(2R,3S,4R,5R)-5-(6-amino-2-chloro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[oxido(phosphonatooxy)phosphoryl]oxy-phosphoryl]boranuide

ID: ALA2386493

Chembl Id: CHEMBL2386493

PubChem CID: 73347373

Max Phase: Preclinical

Molecular Formula: C10H16BClN5O12P3

Molecular Weight: 537.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O

Standard InChI:  InChI=1S/C10H16BClN5O12P3/c11-30(20,28-32(24,25)29-31(21,22)23)26-1-3-5(18)6(19)9(27-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-19H,1,11H2,(H,24,25)(H2,13,15,16)(H2,21,22,23)/t3-,5-,6-,9-,30-/m1/s1

Standard InChI Key:  MVEBOWLCRZECEK-HWGIVQQCSA-N

Alternative Forms

  1. Parent:

    ALA2386493

    CID 73347373

Associated Targets(Human)

P2RY11 Tchem Purinergic receptor P2Y11 (134 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
P2RY1 Tchem Purinergic receptor P2Y1 (1327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

P2ry1 Purinergic receptor P2Y1 (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-12 (7051 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

Calculated Properties

Molecular Weight: 537.45Molecular Weight (Monoisotopic): 536.9790AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Azran S, Förster D, Danino O, Nadel Y, Reiser G, Fischer B..  (2013)  Highly efficient biocompatible neuroprotectants with dual activity as antioxidants and P2Y receptor agonists.,  56  (12): [PMID:23751098] [10.1021/jm400197m]

Source