| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA207025
Max Phase: Preclinical
Molecular Formula: C21H25N3O2S
Molecular Weight: 383.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1ccc(CCNCCNS(=O)(=O)c2ccc3ccccc3c2)cc1
Standard InChI: InChI=1S/C21H25N3O2S/c22-16-18-7-5-17(6-8-18)11-12-23-13-14-24-27(25,26)21-10-9-19-3-1-2-4-20(19)15-21/h1-10,15,23-24H,11-14,16,22H2
Standard InChI Key: FAFGLFAFLMEYOX-UHFFFAOYSA-N
Associated Targets(Human)
Tryptase beta-1 295 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: 383.52 | Molecular Weight (Monoisotopic): 383.1667 | AlogP: 2.41 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.22 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.17 | CX Basic pKa: 9.37 | CX LogP: 2.24 | CX LogD: -0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -0.97 |
References
| 1. Miyazaki Y, Kato Y, Manabe T, Shimada H, Mizuno M, Egusa T, Ohkouchi M, Shiromizu I, Matsusue T, Yamamoto I.. (2006) Synthesis and evaluation of 4-substituted benzylamine derivatives as beta-tryptase inhibitors., 16 (11): [PMID:16540315] [10.1016/j.bmcl.2006.02.064] |
Source
Source(1):