ID: ALA5276166

Max Phase: Preclinical

Molecular Formula: C24H57Na13O60S13

Molecular Weight: 1709.43

Representations

Canonical SMILES:  O=S(=O)(O)OC[C@H]1O[C@@H](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](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1O[SH](=O)(O)O.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]

Standard InChI:  InChI=1S/C24H44O60S13.13Na.13H/c25-21-17(81-94(53,54)55)13(77-90(41,42)43)9(5(69-21)1-65-85(26,27)28)73-22-18(82-95(56,57)58)14(78-91(44,45)46)10(6(70-22)2-66-86(29,30)31)74-23-19(83-96(59,60)61)15(79-92(47,48)49)11(7(71-23)3-67-87(32,33)34)75-24-20(84-97(62,63)64)16(80-93(50,51)52)12(76-89(38,39)40)8(72-24)4-68-88(35,36)37;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-25,95H,1-4H2,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,56,57,58)(H,59,60,61)(H,62,63,64);;;;;;;;;;;;;;;;;;;;;;;;;;/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:  LRSWTNPEWMSTJM-YCXLYQHCSA-N

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

Properties

Molecular Weight: 1709.43

Molecular Weight (Monoisotopic): 1707.6761

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. Fu K, Bai Z, Chen L, Ye W, Wang M, Hu J, Liu C, Zhou W..  (2020)  Antitumor activity and structure-activity relationship of heparanase inhibitors: Recent advances.,  193  [PMID:32222663] [10.1016/j.ejmech.2020.112221]

Source

Source(1):

• Scientific Literature