ID: ALA2029009

Max Phase: Preclinical

Molecular Formula: C68H137BN14O18P4

Molecular Weight: 1573.63

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC

Standard InChI:  InChI=1S/C20H29BN10O18P4.4C12H27N/c21-50(36,43-1-7-11(32)13(34)19(45-7)30-5-28-9-15(22)24-3-26-17(9)30)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(33)14(35)20(46-8)31-6-29-10-16(23)25-4-27-18(10)31;4*1-4-7-10-13(11-8-5-2)12-9-6-3/h3-8,11-14,19-20,32-35H,1-2,21H2,(H,37,38)(H,39,40)(H,41,42)(H2,22,24,26)(H2,23,25,27);4*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,19-,20-,50?;;;;/m1..../s1

Standard InChI Key:  XTOJJRAEMAXVNP-DPRLHGBZSA-N

Associated Targets(Human)

P2RY2 Tclin Purinergic receptor P2Y2 (1109 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
P2RY4 Tchem Pyrimidinergic receptor P2Y4 (598 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

P2RY1 P2Y purinoceptor 1 (470 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
P2ry6 Pyrimidinergic receptor P2Y6 (121 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Properties

Molecular Weight: 1573.63Molecular Weight (Monoisotopic): 1572.9279AlogP: #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. Yelovitch S, Camden J, Weisman GA, Fischer B..  (2012)  Boranophosphate isoster controls P2Y-receptor subtype selectivity and metabolic stability of dinucleoside polyphosphate analogues.,  55  (1): [PMID:22107038] [10.1021/jm2013198]
2. Yelovitch S, Camden J, Weisman GA, Fischer B..  (2012)  Boranophosphate isoster controls P2Y-receptor subtype selectivity and metabolic stability of dinucleoside polyphosphate analogues.,  55  (1): [PMID:22107038] [10.1021/jm2013198]

Source