| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4209404
Max Phase: Preclinical
Molecular Formula: C13H6F2N2O2
Molecular Weight: 260.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc(-c2c(F)cccc2F)nc2cnccc12
Standard InChI: InChI=1S/C13H6F2N2O2/c14-8-2-1-3-9(15)11(8)12-17-10-6-16-5-4-7(10)13(18)19-12/h1-6H
Standard InChI Key: NFCYNQWUKMMMPK-UHFFFAOYSA-N
Associated Targets(Human)
Coagulation factor VII/tissue factor 740 Activities
Coagulation factor X 9693 Activities
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Thrombin 11687 Activities
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Molecule Features
| 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 |
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: 260.20 | Molecular Weight (Monoisotopic): 260.0397 | AlogP: 2.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.17 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -0.95 |
References
| 1. Xie Z, Tian Y, Lv X, Xiao X, Zhan M, Cheng K, Li S, Liao C.. (2018) The selectivity and bioavailability improvement of novel oral anticoagulants: An overview., 146 [PMID:29407959] [10.1016/j.ejmech.2018.01.067] |
Source
Source(1):