tetradecasodium (2S,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,4-bis(sulfonatooxy)-6-[(sulfonatooxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-3,4-bis(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl sulfate

ID: ALA5268973

Chembl Id: CHEMBL5268973

Max Phase: Preclinical

Molecular Formula: C24H28Na14O63S14

Molecular Weight: 1787.48

Names and Identifiers

Canonical SMILES:  O=S(=O)([O-])OC[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C24H42O63S14.14Na/c25-88(26,27)67-1-5-9(13(79-93(40,41)42)18(84-98(55,56)57)22(72-5)77-11-7(3-69-90(31,32)33)74-24(87-101(64,65)66)20(86-100(61,62)63)15(11)81-95(46,47)48)75-21-17(83-97(52,53)54)14(80-94(43,44)45)10(6(71-21)2-68-89(28,29)30)76-23-19(85-99(58,59)60)16(82-96(49,50)51)12(78-92(37,38)39)8(73-23)4-70-91(34,35)36;;;;;;;;;;;;;;/h5-24H,1-4H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;;;;;;;;;;/q;14*+1/p-14/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23+,24+;;;;;;;;;;;;;;/m1............../s1

Standard InChI Key:  RHKKFRZLJMEYJD-OLHHIOOASA-A

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1787.48

Molecular Weight (Monoisotopic): 1785.6173

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. Ye W, Fan C, Fu K, Wang X, Lin J, Nian S, Liu C, Zhou W..  (2022)  The SAR and action mechanisms of autophagy inhibitors that eliminate drug resistance.,  244  [PMID:36283182] [10.1016/j.ejmech.2022.114846]

Source

Source(1):

• Scientific Literature