ID: ALA4104474
Chembl Id: CHEMBL4104474
PubChem CID: 137658421
Max Phase: Preclinical
Molecular Formula: C37H21NNa4O22S4
Molecular Weight: 963.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])cc6)cc(=O)c45)n3)c12.[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C37H25NO22S4.4Na/c39-28-16-30(20-4-8-24(9-5-20)57-61(41,42)43)55-34-14-26(59-63(47,48)49)12-32(36(28)34)53-18-22-2-1-3-23(38-22)19-54-33-13-27(60-64(50,51)52)15-35-37(33)29(40)17-31(56-35)21-6-10-25(11-7-21)58-62(44,45)46;;;;/h1-17H,18-19H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4
Standard InChI Key: CDPVTTUTHBLUJO-UHFFFAOYSA-J
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 963.86 | Molecular Weight (Monoisotopic): 962.9751 | AlogP: 4.51 | #Rotatable Bonds: 16 |
| Polar Surface Area: 346.17 | Molecular Species: ACID | HBA: 19 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 23 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -3.21 | CX Basic pKa: 2.43 | CX LogP: -6.32 | CX LogD: -6.58 |
| Aromatic Rings: 7 | Heavy Atoms: 64 | QED Weighted: 0.10 | Np Likeness Score: 0.13 |
| 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] |
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