| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA206951
Max Phase: Preclinical
Molecular Formula: C28H34N4O3S
Molecular Weight: 506.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1ccc(N2CCC(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)CC2)cc1
Standard InChI: InChI=1S/C28H34N4O3S/c29-20-21-5-8-26(9-6-21)31-15-13-25(14-16-31)30-28(33)23-11-17-32(18-12-23)36(34,35)27-10-7-22-3-1-2-4-24(22)19-27/h1-10,19,23,25H,11-18,20,29H2,(H,30,33)
Standard InChI Key: WLPUOXSCELLULE-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: 506.67 | Molecular Weight (Monoisotopic): 506.2352 | AlogP: 3.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.74 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.41 | CX LogP: 2.55 | CX LogD: 0.57 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.53 | Np Likeness Score: -1.61 |
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):