ID: ALA4299205

Max Phase: Preclinical

Molecular Formula: C11H31BN9O13P3

Molecular Weight: 533.03

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.N.N.N.N

Standard InChI:  InChI=1S/C11H19BN5O13P3.4H3N/c1-16-3-17(8-5(16)9(20)15-11(13)14-8)10-7(19)6(18)4(28-10)2-27-31(12,21)29-33(25,26)30-32(22,23)24;;;;/h3-4,6-7,10,18-19H,2,12H2,1H3,(H5-,13,14,15,20,22,23,24,25,26);4*1H3/t4-,6-,7-,10-,31-;;;;/m1..../s1

Standard InChI Key:  CBAKKPFYGPUXNT-HFQNJHOMSA-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: 533.03

Molecular Weight (Monoisotopic): 533.0285

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