| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA143450
Max Phase: Preclinical
Molecular Formula: C22H24N2O7S
Molecular Weight: 460.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Standard InChI: InChI=1S/C22H24N2O7S/c25-20(31-16-24-21(26)18-11-6-7-12-19(18)32(24,28)29)13-5-2-8-14-23-22(27)30-15-17-9-3-1-4-10-17/h1,3-4,6-7,9-12H,2,5,8,13-16H2,(H,23,27)
Standard InChI Key: JIVPYEMHOZUCCM-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: 460.51 | Molecular Weight (Monoisotopic): 460.1304 | AlogP: 2.82 | #Rotatable Bonds: 10 |
| 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: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -0.83 |
References
| 1. Combrink KD, Gülgeze HB, Meanwell NA, Pearce BC, Zulan P, Bisacchi GS, Roberts DG, Stanley P, Seiler SM.. (1998) 1,2-Benzisothiazol-3-one 1,1-dioxide inhibitors of human mast cell tryptase., 41 (24): [PMID:9822554] [10.1021/jm9804580] |
Source
Source(1):