| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4463760
Max Phase: Preclinical
Molecular Formula: C41H39N7Na2O10S2
Molecular Weight: 855.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]
Standard InChI: InChI=1S/C41H41N7O10S2.2Na/c49-40-34-13-7-9-15-36(34)42-38(29-17-21-32(22-18-29)57-59(51,52)53)47(40)26-12-6-4-2-1-3-5-11-25-46-27-31(44-45-46)28-48-39(43-37-16-10-8-14-35(37)41(48)50)30-19-23-33(24-20-30)58-60(54,55)56;;/h7-10,13-24,27H,1-6,11-12,25-26,28H2,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2
Standard InChI Key: WYEQFQXUZQXJRN-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: 855.95 | Molecular Weight (Monoisotopic): 855.2356 | AlogP: 6.26 | #Rotatable Bonds: 19 |
| 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: 7.80 | CX LogD: 2.69 |
| Aromatic Rings: 7 | Heavy Atoms: 60 | QED Weighted: 0.07 | Np Likeness Score: -0.65 |
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):