| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590794
Max Phase: Preclinical
Molecular Formula: C18H21ClF3N3O2
Molecular Weight: 403.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(N2CCC(C(O)Cn3ccc(C(F)(F)F)n3)CC2)ccc1Cl
Standard InChI: InChI=1S/C18H21ClF3N3O2/c1-27-16-10-13(2-3-14(16)19)24-7-4-12(5-8-24)15(26)11-25-9-6-17(23-25)18(20,21)22/h2-3,6,9-10,12,15,26H,4-5,7-8,11H2,1H3
Standard InChI Key: PFIZYZZSKHMEMT-UHFFFAOYSA-N
Associated Targets(Human)
C-C chemokine receptor type 1 1730 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: 403.83 | Molecular Weight (Monoisotopic): 403.1274 | AlogP: 3.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.93 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -1.47 |
References
| 1. (2013) Cyclic derivatives as modulators of chemokine receptor activity, |
Source
Source(1):