| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA438621
Max Phase: Preclinical
Molecular Formula: C21H30N4O2S
Molecular Weight: 402.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3c(c2)CNCC3)cc1
Standard InChI: InChI=1S/C21H30N4O2S/c22-15-18-5-3-17(4-6-18)2-1-10-23-12-13-25-28(26,27)21-8-7-19-9-11-24-16-20(19)14-21/h3-8,14,23-25H,1-2,9-13,15-16,22H2
Standard InChI Key: AXAWARWVQYJXEC-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: 402.56 | Molecular Weight (Monoisotopic): 402.2089 | AlogP: 1.29 | #Rotatable Bonds: 10 |
| Polar Surface Area: 96.25 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.37 | CX Basic pKa: 9.47 | CX LogP: 1.34 | CX LogD: -2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -0.80 |
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):