| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2016872
Max Phase: Preclinical
Molecular Formula: C37H41N5O6S
Molecular Weight: 683.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCCCCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
Standard InChI: InChI=1S/C37H41N5O6S/c38-35(39)30-14-8-28(9-15-30)24-40-36(43)33-22-26-10-16-31(17-11-26)47-20-4-5-21-48-32-18-12-27(13-19-32)23-34(37(44)41-33)42-49(45,46)25-29-6-2-1-3-7-29/h1-3,6-19,33-34,42H,4-5,20-25H2,(H3,38,39)(H,40,43)(H,41,44)/t33-,34+/m0/s1
Standard InChI Key: HFYJVMKRIIAVFV-SZAHLOSFSA-N
Associated Targets(Human)
Plasminogen 2339 Activities
Plasma kallikrein 2047 Activities
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Thrombin 11687 Activities
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Coagulation factor X 9693 Activities
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Vitamin K-dependent protein C 491 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: 683.83 | Molecular Weight (Monoisotopic): 683.2778 | AlogP: 3.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 172.70 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.10 | CX Basic pKa: 11.36 | CX LogP: 3.22 | CX LogD: 1.70 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.14 | Np Likeness Score: -0.11 |
References
| 1. Saupe SM, Steinmetzer T.. (2012) A new strategy for the development of highly potent and selective plasmin inhibitors., 55 (3): [PMID:22276953] [10.1021/jm2011996] |
| 2. (2014) Serine protease inhibitors, |
Source
Source(2):