sodium(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triyl trisulfate

ID: ALA2087911

Chembl Id: CHEMBL2087911

PubChem CID: 70691162

Max Phase: Preclinical

Molecular Formula: C7H10N3Na3O14S3

Molecular Weight: 459.39

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C7H13N3O14S3.3Na/c1-20-7-6(24-27(17,18)19)5(23-26(14,15)16)4(22-25(11,12)13)3(21-7)2-9-10-8;;;/h3-7H,2H2,1H3,(H,11,12,13)(H,14,15,16)(H,17,18,19);;;/q;3*+1/p-3/t3-,4-,5+,6+,7+;;;/m1.../s1

Standard InChI Key:  WETKCSPRGIBJAO-OEAGWWQESA-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

Calculated Properties

Molecular Weight: 459.39

Molecular Weight (Monoisotopic): 458.9560

AlogP: -1.77

#Rotatable Bonds: 9

Polar Surface Area: 258.02

Molecular Species: ACID

HBA: 12

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -10.22

CX Basic pKa: ┄

CX LogP: -7.60

CX LogD: -8.55

Aromatic Rings: ┄

Heavy Atoms: 27

QED Weighted: 0.15

Np Likeness Score: 1.13

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