Sodium 4-Oxo-5-((4-(((4-oxo-7-(sulfonatooxy)-2-(4-(sulfonatooxy)phenyl)-4H-chromen-5-yl)oxy)methyl)benzyl)-oxy)-2-(4-(sulfonatooxy)phenyl)-4H-chromen-7-yl Sulfate

ID: ALA4089856

PubChem CID: 137644210

Max Phase: Preclinical

Molecular Formula: C38H22Na4O22S4

Molecular Weight: 962.87

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

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-])cc6)cc(=O)c45)cc3)c12.[Na+].[Na+].[Na+].[Na+]

Standard InChI: InChI=1S/C38H26O22S4.4Na/c39-29-17-31(23-5-9-25(10-6-23)57-61(41,42)43)55-35-15-27(59-63(47,48)49)13-33(37(29)35)53-19-21-1-2-22(4-3-21)20-54-34-14-28(60-64(50,51)52)16-36-38(34)30(40)18-32(56-36)24-7-11-26(12-8-24)58-62(44,45)46;;;;/h1-18H,19-20H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4

Standard InChI Key: LJIGALSJYDBIFL-UHFFFAOYSA-J

Molfile:

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M  CHG  8   1   1   2  -1  29  -1  30  -1  59  -1  66   1  67   1  68   1
M  END

Associated Targets(Human)

PLG Tclin Plasminogen (2339 Activities)

Discover Target: PLG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 962.87	Molecular Weight (Monoisotopic): 961.9799	AlogP: 5.12	#Rotatable Bonds: 16
Polar Surface Area: 333.28	Molecular Species: ACID	HBA: 18	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 22	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: -3.03	CX Basic pKa: ┄	CX LogP: 3.98	CX LogD: -5.53
Aromatic Rings: 7	Heavy Atoms: 64	QED Weighted: 0.09	Np Likeness Score: 0.27

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]
2. Morla S, Sankaranarayanan NV, Afosah DK, Kumar M, Kummarapurugu AB, Voynow JA, Desai UR.. (2019) On the Process of Discovering Leads That Target the Heparin-Binding Site of Neutrophil Elastase in the Sputum of Cystic Fibrosis Patients., 62 (11): [PMID:31074986] [10.1021/acs.jmedchem.9b00379]

Sodium 4-Oxo-5-((4-(((4-oxo-7-(sulfonatooxy)-2-(4-(sulfonatooxy)phenyl)-4H-chromen-5-yl)oxy)methyl)benzyl)-oxy)-2-(4-(sulfonatooxy)phenyl)-4H-chromen-7-yl Sulfate

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source