| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094843
Max Phase: Preclinical
Molecular Formula: C19H17Cl2N5O4
Molecular Weight: 450.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(=O)n2C)c1O
Standard InChI: InChI=1S/C19H17Cl2N5O4/c1-24(2)18(29)11-5-4-6-13(15(11)27)22-17(28)16-23-26(19(30)25(16)3)14-8-7-10(20)9-12(14)21/h4-9,27H,1-3H3,(H,22,28)
Standard InChI Key: UOCSZNDRJYEMOJ-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: 450.28 | Molecular Weight (Monoisotopic): 449.0658 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.46 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.44 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.54 |
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):