ID: ALA4299198

Max Phase: Preclinical

Molecular Formula: C12H33BN9O12P3

Molecular Weight: 531.06

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.N.N.N.N

Standard InChI:  InChI=1S/C12H21BN5O12P3.4H3N/c1-17-3-18(9-6(17)10(21)16-12(14)15-9)11-8(20)7(19)5(29-11)2-28-33(13,27)30-32(25,26)4-31(22,23)24;;;;/h3,5,7-8,11,19-20H,2,4,13H2,1H3,(H5-,14,15,16,21,22,23,24,25,26);4*1H3/t5-,7-,8-,11-,33+;;;;/m1..../s1

Standard InChI Key:  CJXPNKWMDYCPOV-SWQGGSPBSA-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: 531.06

Molecular Weight (Monoisotopic): 531.0493

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