ID: ALA4299207

Max Phase: Preclinical

Molecular Formula: C23H48B2N14O18P4

Molecular Weight: 886.11

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-])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-VXWOLQEZSA-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: 886.11

Molecular Weight (Monoisotopic): 886.1346

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