Sodium 4-(4-Oxo-5-((4-(((4-oxo-7-(sulfonatooxy)-2-(4-(sulfonatooxy)phenyl)-4H-chromen-5-yl)oxy)methyl)benzyl)-oxy)-3,7-bis(sulfonatooxy)-4H-chromen-2-yl)-1,2-phenylene Bis(sulfate)

ID: ALA4088109

PubChem CID: 137642978

Max Phase: Preclinical

Molecular Formula: C38H20Na6O30S6

Molecular Weight: 1155.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c6)c(OS(=O)(=O)[O-])c(=O)c45)cc3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C38H26O30S6.6Na/c39-26-16-28(21-5-8-23(9-6-21)63-69(41,42)43)61-32-14-24(64-70(44,45)46)12-30(34(26)32)59-17-19-1-3-20(4-2-19)18-60-31-13-25(65-71(47,48)49)15-33-35(31)36(40)38(68-74(56,57)58)37(62-33)22-7-10-27(66-72(50,51)52)29(11-22)67-73(53,54)55;;;;;;/h1-16H,17-18H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;;;/q;6*+1/p-6

Standard InChI Key:  YAAXDWFWPUNNJL-UHFFFAOYSA-H

Molfile:  

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M  CHG  4  39  -1  40  -1  69  -1  80   1
M  END

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: 1155.00

Molecular Weight (Monoisotopic): 1153.8833

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. Afosah DK, Al-Horani RA, Sankaranarayanan NV, Desai UR..  (2017)  Potent, Selective, Allosteric Inhibition of Human Plasmin by Sulfated Non-Saccharide Glycosaminoglycan Mimetics.,  60  (2): [PMID:27976897] [10.1021/acs.jmedchem.6b01474]

Source

Source(1):

• Scientific Literature