| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA424699
Max Phase: Preclinical
Molecular Formula: C25H18F5N5O3
Molecular Weight: 531.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(C(F)(F)c2nc3c(F)cc(F)c(O)c3[nH]2)nc2ccc(C(=O)NCCOc3ccc(F)cc3)cc21
Standard InChI: InChI=1S/C25H18F5N5O3/c1-35-18-10-12(22(37)31-8-9-38-14-5-3-13(26)4-6-14)2-7-17(18)32-24(35)25(29,30)23-33-19-15(27)11-16(28)21(36)20(19)34-23/h2-7,10-11,36H,8-9H2,1H3,(H,31,37)(H,33,34)
Standard InChI Key: AZAAQQVJVNFFDM-UHFFFAOYSA-N
Associated Targets(Human)
Tryptase 330 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: 531.44 | Molecular Weight (Monoisotopic): 531.1330 | AlogP: 4.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.30 | CX Basic pKa: 3.33 | CX LogP: 4.72 | CX LogD: 4.37 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.21 | Np Likeness Score: -1.22 |
References
| 1. Yu W, Dener JM, Dickman DA, Grothaus P, Ling Y, Liu L, Havel C, Malesky K, Mahajan T, O'Brian C, Shelton EJ, Sperandio D, Tong Z, Yee R, Mordenti JJ.. (2006) Identification of metabolites of the tryptase inhibitor CRA-9249: observation of a metabolite derived from an unexpected hydroxylation pathway., 16 (15): [PMID:16713261] [10.1016/j.bmcl.2006.05.003] |
Source
Source(1):