ID: ALA3604558

Max Phase: Preclinical

Molecular Formula: C22H32BN10O17P3

Molecular Weight: 812.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  BP(=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)OC[C@H]1O[C@@H](n2c[n+](C)c3c([O-])nc(N)nc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C22H32BN10O17P3/c1-30-5-32(15-9(30)17(38)28-21(24)26-15)19-13(36)11(34)7(47-19)3-45-51(23,40)49-53(43,44)50-52(41,42)46-4-8-12(35)14(37)20(48-8)33-6-31(2)10-16(33)27-22(25)29-18(10)39/h5-8,11-14,19-20,34-37H,3-4,23H2,1-2H3,(H6-2,24,25,26,27,28,29,38,39,41,42,43,44)/t7-,8-,11-,12-,13-,14-,19-,20-,51?/m1/s1

Standard InChI Key:  YOCFGPRTDKWCGK-QWWGDFIJSA-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: 812.29

Molecular Weight (Monoisotopic): 812.1253

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