| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4539605
Max Phase: Preclinical
Molecular Formula: C27H35ClF3N3O3
Molecular Weight: 542.04
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCC2)CC1
Standard InChI: InChI=1S/C27H35ClF3N3O3/c1-18-14-34(16-21-22(27(29,30)31)7-4-8-23(21)28)17-26(18,13-24(35)36)25(37)32-20-9-11-33(12-10-20)15-19-5-2-3-6-19/h4-5,7-8,18,20H,2-3,6,9-17H2,1H3,(H,32,37)(H,35,36)/t18-,26+/m0/s1
Standard InChI Key: DSKULBBWMLJIIN-HFJWLAOPSA-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: 542.04 | Molecular Weight (Monoisotopic): 541.2319 | AlogP: 4.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.88 | Molecular Species: ZWITTERION | 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: 8.93 | CX LogP: 0.99 | CX LogD: 0.40 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.46 | Np Likeness Score: -0.65 |
References
| 1. (2014) Pyrrolidine-3-ylacetic acid derivative, |
Source
Source(1):