| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA157487
Max Phase: Preclinical
Molecular Formula: C21H22N2O7S
Molecular Weight: 446.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)CCCC(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1
Standard InChI: InChI=1S/C21H22N2O7S/c1-29-16-11-9-15(10-12-16)13-22-19(24)7-4-8-20(25)30-14-23-21(26)17-5-2-3-6-18(17)31(23,27)28/h2-3,5-6,9-12H,4,7-8,13-14H2,1H3,(H,22,24)
Standard InChI Key: SGFIPSZIWUZUDM-UHFFFAOYSA-N
Associated Targets(Human)
Tryptase 330 Activities
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: 446.48 | Molecular Weight (Monoisotopic): 446.1148 | AlogP: 1.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 119.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -1.08 |
References
| 1. Yu KL, Civiello R, Roberts DG, Seiler SM, Meanwell NA.. (1999) Solid-phase synthesis of benzisothiazolones as serine protease inhibitors., 9 (5): [PMID:10201825] [10.1016/s0960-894x(99)00078-5] |
Source
Source(1):