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

ID: ALA3604547

Chembl Id: CHEMBL3604547

Max Phase: Preclinical

Molecular Formula: C23H46N14O18P4S2

Molecular Weight: 926.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])CP(=O)([O-])O[P@](=O)(S)OC[C@H]3O[C@@H](n4c[n+](C)c5c(O)nc(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21.N.N.N.N

Standard InChI:  InChI=1S/C23H34N10O18P4S2.4H3N/c1-30-5-32(16-10(30)18(38)28-22(24)26-16)20-14(36)12(34)8(48-20)3-46-54(44,56)50-52(40,41)7-53(42,43)51-55(45,57)47-4-9-13(35)15(37)21(49-9)33-6-31(2)11-17(33)27-23(25)29-19(11)39;;;;/h5-6,8-9,12-15,20-21,34-37H,3-4,7H2,1-2H3,(H8-2,24,25,26,27,28,29,38,39,40,41,42,43,44,45,56,57);4*1H3/t8-,9-,12-,13-,14-,15-,20-,21-,54-,55+;;;;/m1..../s1

Standard InChI Key:  UNHZQYBMWALLFQ-QLLWNPOESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 926.61

Molecular Weight (Monoisotopic): 926.0444

AlogP: -3.45

#Rotatable Bonds: 14

Polar Surface Area: 412.38

Molecular Species: ACID

HBA: 26

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.55

CX Basic pKa: 2.13

CX LogP: -10.61

CX LogD: -15.75

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.03

Np Likeness Score: 0.47

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

Source(1):

• Scientific Literature