tetraammonium 2-amino-9-[(2R,3R,4S,5R)-5-({[(R)-({[({[(R)-{[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxido-9H-purin-7-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(boranuidyl)phosphoryl]oxy}phosphinato)methyl]phosphinato}oxy)(boranuidyl)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-9H-purin-7-ium-6-olate

ID: ALA4299192

Chembl Id: CHEMBL4299192

PubChem CID: 145948767

Max Phase: Preclinical

Molecular Formula: C23H48B2N14O18P4

Molecular Weight: 886.11

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  B[P@@](=O)(OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)([O-])O[P@](B)(=O)OC[C@H]1O[C@@H](n2c[n+](C)c3c(O)nc(N)nc32)[C@H](O)[C@@H]1O.N.N.N.N

Standard InChI:  InChI=1S/C23H36B2N10O18P4.4H3N/c1-32-5-34(16-10(32)18(40)30-22(26)28-16)20-14(38)12(36)8(50-20)3-48-56(24,46)52-54(42,43)7-55(44,45)53-57(25,47)49-4-9-13(37)15(39)21(51-9)35-6-33(2)11-17(35)29-23(27)31-19(11)41;;;;/h5-6,8-9,12-15,20-21,36-39H,3-4,7,24-25H2,1-2H3,(H6-2,26,27,28,29,30,31,40,41,42,43,44,45);4*1H3/t8-,9-,12-,13-,14-,15-,20-,21-,56-,57-;;;;/m1..../s1

Standard InChI Key:  MWTVRYOTSGBCPP-HNWNBHCDSA-N

Associated Targets(non-human)

EIF4E Eukaryotic translation initiation factor 4E (100 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: 886.11Molecular Weight (Monoisotopic): 886.1346AlogP: #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. Ziemniak M, Kowalska J, Lukaszewicz M, Zuberek J, Wnek K, Darzynkiewicz E, Jemielity J..  (2015)  Phosphate-modified analogues of m(7)GTP and m(7)Gppppm(7)G-Synthesis and biochemical properties.,  23  (17): [PMID:26264844] [10.1016/j.bmc.2015.07.052]

Source