| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266300
Max Phase: Preclinical
Molecular Formula: C21H25N3O5
Molecular Weight: 399.45
Associated Items:
Representations
Canonical SMILES: CC[C@@H](NC1C(=O)C(=O)C1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1
Standard InChI: InChI=1S/C21H25N3O5/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,16-17,22-23,25H,5H2,1-4H3/t13-,16?,17?/m1/s1
Standard InChI Key: GCFBWQBKWFEXOH-NVPAJSRCSA-N
Associated Targets(Human)
Interleukin-8 receptor B 3491 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 399.45 | Molecular Weight (Monoisotopic): 399.1794 | AlogP: 2.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.88 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 5.48 | CX LogP: 2.87 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -0.69 |
References
| 1. Arimont M, Sun SL, Leurs R, Smit M, de Esch IJP, de Graaf C.. (2017) Structural Analysis of Chemokine Receptor-Ligand Interactions., 60 (12): [PMID:28165741] [10.1021/acs.jmedchem.6b01309] |
Source
Source(1):