| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA439808
Max Phase: Preclinical
Molecular Formula: C23H23N3O10S
Molecular Weight: 533.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN(C(=O)CCNC(=O)OCN1C(=O)c2ccccc2S1(=O)=O)C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C23H23N3O10S/c27-19(25(13-11-20(28)29)23(32)35-14-16-6-2-1-3-7-16)10-12-24-22(31)36-15-26-21(30)17-8-4-5-9-18(17)37(26,33)34/h1-9H,10-15H2,(H,24,31)(H,28,29)
Standard InChI Key: XFNAQNTYZIISTI-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: 533.52 | Molecular Weight (Monoisotopic): 533.1104 | AlogP: 1.54 | #Rotatable Bonds: 10 |
| Polar Surface Area: 176.69 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.87 | CX Basic pKa: | CX LogP: 1.60 | CX LogD: -1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.46 | Np Likeness Score: -0.84 |
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):