| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA160602
Max Phase: Preclinical
Molecular Formula: C20H18Cl2N2O6S
Molecular Weight: 485.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCC(=O)OCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C20H18Cl2N2O6S/c21-15-9-8-13(10-16(15)22)11-23-18(25)6-3-7-19(26)30-12-24-20(27)14-4-1-2-5-17(14)31(24,28)29/h1-2,4-5,8-10H,3,6-7,11-12H2,(H,23,25)
Standard InChI Key: POKLRFBZRALDRW-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: 485.35 | Molecular Weight (Monoisotopic): 484.0263 | AlogP: 3.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -1.33 |
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):