| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443425
Max Phase: Preclinical
Molecular Formula: C26H35Cl2N3O3
Molecular Weight: 508.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)N[C@H]1CCN(CC2=CCCCC2)C1
Standard InChI: InChI=1S/C26H35Cl2N3O3/c1-18-13-31(16-21-22(27)8-5-9-23(21)28)17-26(18,12-24(32)33)25(34)29-20-10-11-30(15-20)14-19-6-3-2-4-7-19/h5-6,8-9,18,20H,2-4,7,10-17H2,1H3,(H,29,34)(H,32,33)/t18-,20-,26+/m0/s1
Standard InChI Key: OYZBJRPMFFOVPU-STTRJGPESA-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: 508.49 | Molecular Weight (Monoisotopic): 507.2055 | AlogP: 4.60 | #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: 3.88 | CX Basic pKa: 8.63 | CX LogP: 1.05 | CX LogD: 0.68 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -0.63 |
References
| 1. (2014) Pyrrolidine-3-ylacetic acid derivative, |
Source
Source(1):