| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2391038
Max Phase: Preclinical
Molecular Formula: C24H28F3N5O7S
Molecular Weight: 473.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)CC1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C22H27N5O5S.C2HF3O2/c1-2-31-20(29)14-7-9-26(10-8-14)15-3-5-16(6-4-15)27-13-17(32-22(27)30)11-24-19(28)18-12-25-21(23)33-18;3-2(4,5)1(6)7/h3-6,12,14,17H,2,7-11,13H2,1H3,(H2,23,25)(H,24,28);(H,6,7)/t17-;/m0./s1
Standard InChI Key: JYCLAJAFMTWABG-LMOVPXPDSA-N
Associated Targets(Human)
Integrin alpha-IIb/beta-3 3481 Activities
Trypsin 2137 Activities
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Thrombin 11687 Activities
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Coagulation factor X 9693 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: 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: 473.56 | Molecular Weight (Monoisotopic): 473.1733 | AlogP: 2.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.09 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.57 | CX Basic pKa: 4.82 | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -1.46 |
References
| 1. Trstenjak U, Ilaš J, Kikelj D.. (2013) Low molecular weight dual inhibitors of factor Xa and fibrinogen binding to GPIIb/IIIa with highly overlapped pharmacophores., 64 [PMID:23644213] [10.1016/j.ejmech.2013.03.056] |
Source
Source(1):