ID: ALA3343360

Max Phase: Preclinical

Molecular Formula: C25H37N8NaO21P2

Molecular Weight: 848.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OCc3cn([C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+]

Standard InChI:  InChI=1S/C25H38N8O21P2.Na/c26-25-28-20-11(21(43)29-25)27-6-32(20)22-16(40)13(37)10(51-22)5-49-56(46,47)54-55(44,45)48-4-7-1-33(31-30-7)23-17(41)15(39)19(9(3-35)50-23)53-24-18(42)14(38)12(36)8(2-34)52-24;/h1,6,8-10,12-19,22-24,34-42H,2-5H2,(H,44,45)(H,46,47)(H3,26,28,29,43);/q;+1/p-1/t8-,9-,10-,12+,13-,14+,15-,16-,17-,18-,19-,22-,23-,24+;/m1./s1

Standard InChI Key:  BBWUWFZJROZDLR-VVQFXRHQSA-M

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: 848.56

Molecular Weight (Monoisotopic): 848.1627

AlogP: -6.84

#Rotatable Bonds: 14

Polar Surface Area: 441.58

Molecular Species: ACID

HBA: 26

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 29

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.84

CX Basic pKa: 0.43

CX LogP: -7.21

CX LogD: -11.95

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.07

Np Likeness Score: 0.94

References

1. Seelhorst K, Piernitzki T, Lunau N, Meier C, Hahn U..  (2014)  Synthesis and analysis of potential α1,3-fucosyltransferase inhibitors.,  22  (22): [PMID:25438767] [10.1016/j.bmc.2014.09.038]

Source

Source(1):

• Scientific Literature