ID: ALA404104

Max Phase: Preclinical

Molecular Formula: C33H49N3Na4O25S5

Molecular Weight: 1052.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc3cccc(NC(=O)CCCCC4CCSS4)c3)O[C@H]2C(=O)[O-])O[C@@H]1COS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C33H53N3O25S5.4Na/c1-55-27-20(14-57-65(49,50)51)58-32(22(25(27)42)36-64(46,47)48)59-28-26(43)29(61-66(52,53)54)33(60-30(28)31(44)45)56-13-19(38)24(41)23(40)18(37)12-34-15-5-4-6-16(11-15)35-21(39)8-3-2-7-17-9-10-62-63-17;;;;/h4-6,11,17-20,22-30,32-34,36-38,40-43H,2-3,7-10,12-14H2,1H3,(H,35,39)(H,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/t17?,18-,19+,20+,22+,23+,24+,25+,26-,27+,28-,29+,30+,32+,33+;;;;/m0..../s1

Standard InChI Key:  AAGINKIHSIMCMJ-STXWUJDDSA-J

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: 1052.12

Molecular Weight (Monoisotopic): 1051.1572

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. Wakao M, Saito A, Ohishi K, Kishimoto Y, Nishimura T, Sobel M, Suda Y..  (2008)  Sugar Chips immobilized with synthetic sulfated disaccharides of heparin/heparan sulfate partial structure.,  18  (7): [PMID:18343110] [10.1016/j.bmcl.2008.01.069]

Source

Source(1):

• Scientific Literature