| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA144711
Max Phase: Preclinical
Molecular Formula: C23H18N2O7S
Molecular Weight: 466.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)c1)OCc1ccccc1
Standard InChI: InChI=1S/C23H18N2O7S/c26-21-19-11-4-5-12-20(19)33(29,30)25(21)15-32-22(27)17-9-6-10-18(13-17)24-23(28)31-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,24,28)
Standard InChI Key: WIRBGNCPUFLMGF-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: 466.47 | Molecular Weight (Monoisotopic): 466.0835 | AlogP: 3.39 | #Rotatable Bonds: 6 |
| 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: 12.85 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -1.21 |
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):