| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4442967
Max Phase: Preclinical
Molecular Formula: C28H40ClF2N3O3
Molecular Weight: 540.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2CCCCC2)CC1
Standard InChI: InChI=1S/C28H40ClF2N3O3/c1-19-15-34(17-23-22(26(30)31)8-5-9-24(23)29)18-28(19,14-25(35)36)27(37)32-21-10-12-33(13-11-21)16-20-6-3-2-4-7-20/h5,8-9,19-21,26H,2-4,6-7,10-18H2,1H3,(H,32,37)(H,35,36)/t19-,28+/m0/s1
Standard InChI Key: ZXRUHYZEZUIQGS-HMILPKGGSA-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: 540.10 | Molecular Weight (Monoisotopic): 539.2726 | AlogP: 5.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 72.88 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.06 | CX Basic pKa: 9.78 | CX LogP: 1.37 | CX LogD: 0.29 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: -0.81 |
References
| 1. (2014) Pyrrolidine-3-ylacetic acid derivative, |
Source
Source(1):