| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592423
Max Phase: Preclinical
Molecular Formula: C28H42ClN3O5
Molecular Weight: 536.11
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1
Standard InChI: InChI=1S/C28H42ClN3O5/c1-18(30-24(34)19-7-12-22(16-19)31-25(35)37-26(2,3)4)15-23(33)32-14-13-28(36,27(5,6)17-32)20-8-10-21(29)11-9-20/h8-11,18-19,22,36H,7,12-17H2,1-6H3,(H,30,34)(H,31,35)/t18-,19-,22-,28+/m1/s1
Standard InChI Key: WWFCRINFUNGTHE-PLKUDNNMSA-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: 536.11 | Molecular Weight (Monoisotopic): 535.2813 | AlogP: 4.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.59 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: -0.67 |
References
| 1. (2013) Piperidinyl derivatives as modulators of chemokine receptor activity, |
Source
Source(1):