| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4551546
Max Phase: Preclinical
Molecular Formula: C39H35N7Na2O10S2
Molecular Weight: 827.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]
Standard InChI: InChI=1S/C39H37N7O10S2.2Na/c47-38-32-11-5-7-13-34(32)40-36(27-15-19-30(20-16-27)55-57(49,50)51)45(38)24-10-4-2-1-3-9-23-44-25-29(42-43-44)26-46-37(41-35-14-8-6-12-33(35)39(46)48)28-17-21-31(22-18-28)56-58(52,53)54;;/h5-8,11-22,25H,1-4,9-10,23-24,26H2,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2
Standard InChI Key: WNHWIMHCVDXQHW-UHFFFAOYSA-L
Associated Targets(Human)
ELANE Tclin Leukocyte elastase (8173 Activities)
F11 Tchem Coagulation factor XI (1733 Activities)
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F2 Tclin Thrombin (11687 Activities)
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F7 Tchem Coagulation factor VII (948 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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F9 Tchem Coagulation factor IX (922 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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F10 Tclin Coagulation factor X (9693 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KLKB1 Tclin Plasma kallikrein (2047 Activities)
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Associated Targets(non-human)
Alpha-chymotrypsin (819 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 827.90 | Molecular Weight (Monoisotopic): 827.2043 | AlogP: 5.48 | #Rotatable Bonds: 17 |
| Polar Surface Area: 227.69 | Molecular Species: ACID | HBA: 15 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -2.84 | CX Basic pKa: 4.69 | CX LogP: 6.91 | CX LogD: 1.80 |
| Aromatic Rings: 7 | Heavy Atoms: 58 | QED Weighted: 0.09 | Np Likeness Score: -0.67 |
References
| 1. 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] |
| 2. Boothello RS, Sankaranarayanan NV, Afosah DK, Karuturi R, Al-Horani RA, Desai UR.. (2020) Studies on fragment-based design of allosteric inhibitors of human factor XIa., 28 (23.0): [PMID:32992249] [10.1016/j.bmc.2020.115762] |
Source
Source(1):