ID: ALA404103

Max Phase: Preclinical

Molecular Formula: C33H50N3Na3O22S4

Molecular Weight: 972.05

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](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+]

Standard InChI:  InChI=1S/C33H53N3O22S4.3Na/c1-53-28-20(14-55-62(50,51)52)56-32(22(25(28)42)36-61(47,48)49)57-29-26(43)27(44)33(58-30(29)31(45)46)54-13-19(38)24(41)23(40)18(37)12-34-15-5-4-6-16(11-15)35-21(39)8-3-2-7-17-9-10-59-60-17;;;/h4-6,11,17-20,22-30,32-34,36-38,40-44H,2-3,7-10,12-14H2,1H3,(H,35,39)(H,45,46)(H,47,48,49)(H,50,51,52);;;/q;3*+1/p-3/t17?,18-,19+,20+,22+,23+,24+,25+,26+,27+,28+,29-,30-,32+,33+;;;/m0.../s1

Standard InChI Key:  KANWQVYOJVQXEF-HBHGRBJKSA-K

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: 972.05

Molecular Weight (Monoisotopic): 971.2004

AlogP: -3.19

#Rotatable Bonds: 24

Polar Surface Area: 396.19

Molecular Species: ACID

HBA: 22

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.20

CX Basic pKa: 3.65

CX LogP: -5.24

CX LogD: -11.64

Aromatic Rings: 1

Heavy Atoms: 62

QED Weighted: 0.03

Np Likeness Score: 0.81

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