| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201451
Max Phase: Preclinical
Molecular Formula: C18H17F2N3OS
Molecular Weight: 361.42
Associated Items:
Representations
Canonical SMILES: C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ccccc12
Standard InChI: InChI=1S/C18H17F2N3OS/c1-11(9-24)21-17-13-6-2-3-8-15(13)22-18(23-17)25-10-12-5-4-7-14(19)16(12)20/h2-8,11,24H,9-10H2,1H3,(H,21,22,23)/t11-/m1/s1
Standard InChI Key: IDBRSRMTGUWZFL-LLVKDONJSA-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: 361.42 | Molecular Weight (Monoisotopic): 361.1060 | AlogP: 3.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.66 |
References
| 1. Van Hoof M, Boon K, Van Loy T, Schols D, Dehaen W, De Jonghe S.. (2022) Identification of novel chemotypes as CXCR2 antagonists via a scaffold hopping approach from a thiazolo[4,5-d]pyrimidine., 235 [PMID:35313168] [10.1016/j.ejmech.2022.114268] |
Source
Source(1):