| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4586066
Max Phase: Preclinical
Molecular Formula: C20H24Cl2F3N3O2
Molecular Weight: 466.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(N2CCC(C)(C(O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
Standard InChI: InChI=1S/C20H24Cl2F3N3O2/c1-12-17(22)18(20(23,24)25)26-28(12)11-16(29)19(2)6-8-27(9-7-19)13-4-5-14(21)15(10-13)30-3/h4-5,10,16,29H,6-9,11H2,1-3H3
Standard InChI Key: DWUDTZIVCJBSHJ-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: 466.33 | Molecular Weight (Monoisotopic): 465.1198 | AlogP: 5.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.94 | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.15 |
References
| 1. (2013) Cyclic derivatives as modulators of chemokine receptor activity, |
Source
Source(1):