8,8'-((((3,3'-(carbonylbis(azanediyl))bis(benzoyl))bis(azanediyl))bis(3-methyl-4,1-phenylene))bis(azanediyl))bis(naphthalene-1,3,5-trisulfonic acid)hexasodium

ID: ALA5268401

Chembl Id: CHEMBL5268401

Max Phase: Preclinical

Molecular Formula: C49H46N6Na6O21S6

Molecular Weight: 1241.28

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)ccc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3C)c2)c1.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]

Standard InChI:  InChI=1S/C49H40N6O21S6.6Na.6H/c1-25-17-31(50-39-13-15-41(79(65,66)67)35-21-33(77(59,60)61)23-43(45(35)39)81(71,72)73)9-11-37(25)54-47(56)27-5-3-7-29(19-27)52-49(58)53-30-8-4-6-28(20-30)48(57)55-38-12-10-32(18-26(38)2)51-40-14-16-42(80(68,69)70)36-22-34(78(62,63)64)24-44(46(36)40)82(74,75)76;;;;;;;;;;;;/h3-24,50-51H,1-2H3,(H,54,56)(H,55,57)(H2,52,53,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;;;;;;;

Standard InChI Key:  XKXBYQLRRWCWPX-UHFFFAOYSA-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

Calculated Properties

Molecular Weight: 1241.28

Molecular Weight (Monoisotopic): 1240.0571

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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