ID: ALA4299206

Max Phase: Preclinical

Molecular Formula: C22H46B2N14O19P4

Molecular Weight: 888.08

Molecule Type: Small molecule

Representations

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-])OP(=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/C22H34B2N10O19P4.4H3N/c1-31-5-33(15-9(31)17(39)29-21(25)27-15)19-13(37)11(35)7(49-19)3-47-54(23,41)51-56(43,44)53-57(45,46)52-55(24,42)48-4-8-12(36)14(38)20(50-8)34-6-32(2)10-16(34)28-22(26)30-18(10)40;;;;/h5-8,11-14,19-20,35-38H,3-4,23-24H2,1-2H3,(H6-2,25,26,27,28,29,30,39,40,43,44,45,46);4*1H3/t7-,8-,11-,12-,13-,14-,19-,20-,54+,55+;;;;/m1..../s1

Standard InChI Key:  QKXCANRIQWJCCA-YLWRBMRTSA-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

Properties

Molecular Weight: 888.08

Molecular Weight (Monoisotopic): 888.1138

AlogP:

#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

Source(1):

• Scientific Literature