| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA379328
Max Phase: Preclinical
Molecular Formula: C20H25N3O2S2
Molecular Weight: 403.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3sccc3c2)cc1
Standard InChI: InChI=1S/C20H25N3O2S2/c21-15-17-5-3-16(4-6-17)2-1-10-22-11-12-23-27(24,25)19-7-8-20-18(14-19)9-13-26-20/h3-9,13-14,22-23H,1-2,10-12,15,21H2
Standard InChI Key: GJNNFTSDQAHBMY-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: 403.57 | Molecular Weight (Monoisotopic): 403.1388 | AlogP: 2.86 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.22 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.18 | CX Basic pKa: 9.41 | CX LogP: 2.56 | CX LogD: -0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.44 |
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):