ID: ALA2028999

Max Phase: Preclinical

Molecular Formula: C56H109BN13O15P3

Molecular Weight: 1308.30

Molecule Type: Unknown

Representations

Canonical SMILES:  BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC

Standard InChI:  InChI=1S/C20H28BN10O15P3.3C12H27N/c21-47(36,45-48(37,38)41-1-7-11(32)13(34)19(43-7)30-5-28-9-15(22)24-3-26-17(9)30)46-49(39,40)42-2-8-12(33)14(35)20(44-8)31-6-29-10-16(23)25-4-27-18(10)31;3*1-4-7-10-13(11-8-5-2)12-9-6-3/h3-8,11-14,19-20,32-35H,1-2,21H2,(H,37,38)(H,39,40)(H2,22,24,26)(H2,23,25,27);3*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,19-,20-;;;/m1.../s1

Standard InChI Key:  QRHCOQXGCCKLOT-JJCYRVQFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1308.30

Molecular Weight (Monoisotopic): 1307.7472

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. Nahum V, Tulapurkar M, Lévesque SA, Sévigny J, Reiser G, Fischer B..  (2006)  Diadenosine and diuridine poly(borano)phosphate analogues: synthesis, chemical and enzymatic stability, and activity at P2Y1 and P2Y2 receptors.,  49  (6): [PMID:16539385] [10.1021/jm050955y]

2. Yelovitch S, Camden J, Weisman GA, Fischer B..  (2012)  Boranophosphate isoster controls P2Y-receptor subtype selectivity and metabolic stability of dinucleoside polyphosphate analogues.,  55  (1): [PMID:22107038] [10.1021/jm2013198]

Source

Source(1):

• Scientific Literature