| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2391185
Max Phase: Preclinical
Molecular Formula: C24H26F3N5O8S
Molecular Weight: 487.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C(=O)C1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C22H25N5O6S.C2HF3O2/c1-2-32-20(30)13-7-8-26(18(28)9-13)14-3-5-15(6-4-14)27-12-16(33-22(27)31)10-24-19(29)17-11-25-21(23)34-17;3-2(4,5)1(6)7/h3-6,11,13,16H,2,7-10,12H2,1H3,(H2,23,25)(H,24,29);(H,6,7)/t13?,16-;/m0./s1
Standard InChI Key: HAKGUURCZGJXSC-GPPWNDLUSA-N
Associated Targets(Human)
Integrin alpha-IIb/beta-3 3481 Activities
Trypsin 2137 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 487.54 | Molecular Weight (Monoisotopic): 487.1526 | AlogP: 1.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 144.16 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.57 | CX Basic pKa: 3.41 | CX LogP: 0.60 | CX LogD: 0.60 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -1.38 |
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):