| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4565523
Max Phase: Preclinical
Molecular Formula: C26H36ClF4N3O3
Molecular Weight: 550.04
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC(F)CN1CCC(NC(=O)[C@]2(CC(=O)O)CN(Cc3c(Cl)cccc3C(F)(F)F)C[C@@H]2C)CC1
Standard InChI: InChI=1S/C26H36ClF4N3O3/c1-3-5-18(28)14-33-10-8-19(9-11-33)32-24(37)25(12-23(35)36)16-34(13-17(25)2)15-20-21(26(29,30)31)6-4-7-22(20)27/h4,6-7,17-19H,3,5,8-16H2,1-2H3,(H,32,37)(H,35,36)/t17-,18?,25+/m0/s1
Standard InChI Key: JXBBOBNZJSUUDJ-BNSZOAOKSA-N
Associated Targets(Human)
C-X3-C chemokine receptor 1 1686 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: 550.04 | Molecular Weight (Monoisotopic): 549.2381 | AlogP: 4.99 | #Rotatable Bonds: 10 |
| Polar Surface Area: 72.88 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.92 | CX Basic pKa: 8.46 | CX LogP: 1.30 | CX LogD: 1.07 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.40 | Np Likeness Score: -0.70 |
References
| 1. (2014) Pyrrolidine-3-ylacetic acid derivative, |
Source
Source(1):