| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5196327
Max Phase: Preclinical
Molecular Formula: C31H40N8O4S
Molecular Weight: 620.78
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)CC1
Standard InChI: InChI=1S/C31H40N8O4S/c1-31(2,3)37-30(41)36-24-12-14-39(15-13-24)29(40)26(17-20-6-4-8-22(16-20)28(33)34)38-44(42,43)25-9-5-7-21(18-25)23-10-11-27(32)35-19-23/h4-11,16,18-19,24,26,38H,12-15,17H2,1-3H3,(H2,32,35)(H3,33,34)(H2,36,37,41)/t26-/m0/s1
Standard InChI Key: UCGNLIKAXIRMNP-SANMLTNESA-N
Associated Targets(Human)
Matriptase 677 Activities
Coagulation factor X 9693 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Thrombin 1630 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: | 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: 620.78 | Molecular Weight (Monoisotopic): 620.2893 | AlogP: 2.59 | #Rotatable Bonds: 9 |
| Polar Surface Area: 196.39 | Molecular Species: BASE | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.03 | CX Basic pKa: 11.47 | CX LogP: 0.86 | CX LogD: -1.08 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.16 | Np Likeness Score: -1.07 |
References
| 1. Pilgram O, Keils A, Benary GE, Müller J, Merkl S, Ngaha S, Huber S, Chevillard F, Harbig A, Magdolen V, Heine A, Böttcher-Friebertshäuser E, Steinmetzer T.. (2022) Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors., 238 [PMID:35635944] [10.1016/j.ejmech.2022.114437] |
Source
Source(1):