| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4445340
Max Phase: Preclinical
Molecular Formula: C43H43N7Na2O10S2
Molecular Weight: 884.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]
Standard InChI: InChI=1S/C43H45N7O10S2.2Na/c51-42-36-15-9-11-17-38(36)44-40(31-19-23-34(24-20-31)59-61(53,54)55)49(42)28-14-8-6-4-2-1-3-5-7-13-27-48-29-33(46-47-48)30-50-41(45-39-18-12-10-16-37(39)43(50)52)32-21-25-35(26-22-32)60-62(56,57)58;;/h9-12,15-26,29H,1-8,13-14,27-28,30H2,(H,53,54,55)(H,56,57,58);;/q;2*+1/p-2
Standard InChI Key: CWLAFFNWGQSHPO-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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 884.01 | Molecular Weight (Monoisotopic): 883.2669 | AlogP: 7.04 | #Rotatable Bonds: 21 |
| 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: 8.69 | CX LogD: 3.58 |
| Aromatic Rings: 7 | Heavy Atoms: 62 | QED Weighted: 0.05 | Np Likeness Score: -0.63 |
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):