| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA357689
Max Phase: Preclinical
Molecular Formula: C28H33N3O11S
Molecular Weight: 619.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N(C(=O)OCN1C(=O)c2ccccc2S1(=O)=O)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C28H33N3O11S/c1-28(2,3)42-27(37)31(26(36)41-18-30-23(32)20-13-7-8-15-22(20)43(30,38)39)21(24(33)34)14-9-10-16-29-25(35)40-17-19-11-5-4-6-12-19/h4-8,11-13,15,21H,9-10,14,16-18H2,1-3H3,(H,29,35)(H,33,34)/t21-/m1/s1
Standard InChI Key: IBXHKTQHOKLBOK-OAQYLSRUSA-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: 619.65 | Molecular Weight (Monoisotopic): 619.1836 | AlogP: 3.71 | #Rotatable Bonds: 11 |
| Polar Surface Area: 185.92 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.97 | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.28 | Np Likeness Score: -0.67 |
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):