sodium[(2S,3S,4S,5R,6R)-2-methoxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-4-yl]sulfate

ID: ALA2087912

Chembl Id: CHEMBL2087912

PubChem CID: 70689050

Max Phase: Preclinical

Molecular Formula: C7H10Na4O18S4

Molecular Weight: 514.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C7H14O18S4.4Na/c1-20-7-6(25-29(17,18)19)5(24-28(14,15)16)4(23-27(11,12)13)3(22-7)2-21-26(8,9)10;;;;/h3-7H,2H2,1H3,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19);;;;/q;4*+1/p-4/t3-,4-,5+,6+,7+;;;;/m1..../s1

Standard InChI Key:  CICMNWXCIKTREA-FPRNHNDJSA-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

Calculated Properties

Molecular Weight: 514.44

Molecular Weight (Monoisotopic): 513.9063

AlogP: -3.26

#Rotatable Bonds: 10

Polar Surface Area: 272.86

Molecular Species: ACID

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -3.10

CX Basic pKa: ┄

CX LogP: -10.44

CX LogD: -11.58

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.21

Np Likeness Score: 1.21

References

1. Liu L, Li C, Cochran S, Feder D, Guddat LW, Ferro V..  (2012)  A focused sulfated glycoconjugate Ugi library for probing heparan sulfate-binding angiogenic growth factors.,  22  (19): [PMID:22929233] [10.1016/j.bmcl.2012.08.001]

Source

Source(1):

• Scientific Literature