| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085009
Max Phase: Preclinical
Molecular Formula: C22H28ClF3N6O4
Molecular Weight: 418.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(Cl)nc(N[C@H]2CC[C@H](N)CC2)c(=O)n1CC(=O)Nc1cccc(CN)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C20H27ClN6O2.C2HF3O2/c1-12-18(21)26-19(25-15-7-5-14(23)6-8-15)20(29)27(12)11-17(28)24-16-4-2-3-13(9-16)10-22;3-2(4,5)1(6)7/h2-4,9,14-15H,5-8,10-11,22-23H2,1H3,(H,24,28)(H,25,26);(H,6,7)/t14-,15-;
Standard InChI Key: YWXKYVTWWWUPGD-ZGTDKVADSA-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: 418.93 | Molecular Weight (Monoisotopic): 418.1884 | AlogP: 1.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.06 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.25 | CX Basic pKa: 10.17 | CX LogP: 0.54 | CX LogD: -3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.47 |
References
| 1. Hopkins C, Neuenschwander K, Scotese A, Jackson S, Nieduzak T, Pauls H, Liang G, Sides K, Cramer D, Cairns J, Maignan S, Mathieu M.. (2004) Novel pyrazinone inhibitors of mast cell tryptase: synthesis and SAR evaluation., 14 (19): [PMID:15341931] [10.1016/j.bmcl.2004.07.051] |
Source
Source(1):