| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1809252
Max Phase: Preclinical
Molecular Formula: C25H37N7O3S
Molecular Weight: 515.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
Standard InChI: InChI=1S/C25H37N7O3S/c1-17(2)22(31-15-18-10-12-20(13-11-18)24(26)27)23(33)21(9-6-14-30-25(28)29)32-36(34,35)16-19-7-4-3-5-8-19/h3-5,7-8,10-13,17,21-22,31-32H,6,9,14-16H2,1-2H3,(H3,26,27)(H4,28,29,30)/t21-,22+/m1/s1
Standard InChI Key: PAHLSHHSYZMZRN-YADHBBJMSA-N
Associated Targets(Human)
Transmembrane protease serine 11D 59 Activities
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 |
|---|
Plasminogen 2339 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: 515.68 | Molecular Weight (Monoisotopic): 515.2679 | AlogP: 1.41 | #Rotatable Bonds: 15 |
| Polar Surface Area: 187.04 | Molecular Species: BASE | HBA: 6 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.61 | CX Basic pKa: 12.01 | CX LogP: 1.12 | CX LogD: -2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.11 | Np Likeness Score: -0.55 |
References
| 1. Sielaff F, Böttcher-Friebertshäuser E, Meyer D, Saupe SM, Volk IM, Garten W, Steinmetzer T.. (2011) Development of substrate analogue inhibitors for the human airway trypsin-like protease HAT., 21 (16): [PMID:21741839] [10.1016/j.bmcl.2011.06.033] |
Source
Source(1):