| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094414
Max Phase: Preclinical
Molecular Formula: C21H20N4O4
Molecular Weight: 392.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1cccc(C(=O)N(C)C)c1O
Standard InChI: InChI=1S/C21H20N4O4/c1-13-12-17(26)25(14-8-5-4-6-9-14)23-18(13)20(28)22-16-11-7-10-15(19(16)27)21(29)24(2)3/h4-12,27H,1-3H3,(H,22,28)
Standard InChI Key: SNLFEQIARRGKCQ-UHFFFAOYSA-N
Associated Targets(Human)
Interleukin-8 receptor B 3491 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 392.42 | Molecular Weight (Monoisotopic): 392.1485 | AlogP: 2.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.46 | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.59 |
References
| 1. Zhang X, Luo J, Li Q, Xin Q, Ye L, Zhu Q, Shi Z, Zhan F, Chu B, Liu Z, Jiang Y.. (2021) Design, synthesis and anti-tumor evaluation of 1,2,4-triazol-3-one derivatives and pyridazinone derivatives as novel CXCR2 antagonists., 226 [PMID:34536673] [10.1016/j.ejmech.2021.113812] |
Source
Source(1):