| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2016874
Max Phase: Preclinical
Molecular Formula: C32H34N12O4S
Molecular Weight: 682.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(n3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
Standard InChI: InChI=1S/C32H34N12O4S/c33-30(34)23-11-9-21(10-12-23)15-35-31(45)28-13-26-18-43(41-38-26)16-24-7-4-8-25(36-24)17-44-19-27(39-42-44)14-29(32(46)37-28)40-49(47,48)20-22-5-2-1-3-6-22/h1-12,18-19,28-29,40H,13-17,20H2,(H3,33,34)(H,35,45)(H,37,46)/t28-,29+/m0/s1
Standard InChI Key: PODBMIDYMFKRKE-URLMMPGGSA-N
Associated Targets(Human)
Plasminogen 2339 Activities
Plasma kallikrein 2047 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Thrombin 11687 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Coagulation factor X 9693 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vitamin K-dependent protein C 491 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 682.77 | Molecular Weight (Monoisotopic): 682.2547 | AlogP: 0.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 228.55 | Molecular Species: BASE | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.78 | CX Basic pKa: 11.52 | CX LogP: -0.39 | CX LogD: -1.57 |
| Aromatic Rings: 5 | Heavy Atoms: 49 | QED Weighted: 0.11 | Np Likeness Score: -0.54 |
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):