ID: ALA2029010

Max Phase: Preclinical

Molecular Formula: C66H135BN8O22P4

Molecular Weight: 1527.55

Molecule Type: Unknown

Representations

Canonical SMILES:  BP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC

Standard InChI:  InChI=1S/C18H27BN4O22P4.4C12H27N/c19-46(32,39-5-7-11(26)13(28)15(41-7)22-3-1-9(24)20-17(22)30)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(27)14(29)16(42-8)23-4-2-10(25)21-18(23)31;4*1-4-7-10-13(11-8-5-2)12-9-6-3/h1-4,7-8,11-16,26-29H,5-6,19H2,(H,33,34)(H,35,36)(H,37,38)(H,20,24,30)(H,21,25,31);4*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,15-,16-,46?;;;;/m1..../s1

Standard InChI Key:  VVLNSAXNRFWPBR-DTBXOUEHSA-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: 1527.55

Molecular Weight (Monoisotopic): 1526.8734

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. 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]

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