| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4593102
Max Phase: Preclinical
Molecular Formula: C26H31N3O3
Molecular Weight: 433.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(CC(=O)N1CCC(O)(c2ccc(C#N)cc2)C(C)(C)C1)NC(=O)c1ccccc1
Standard InChI: InChI=1S/C26H31N3O3/c1-24(2)18-29(15-14-26(24,32)21-12-10-19(17-27)11-13-21)22(30)16-25(3,4)28-23(31)20-8-6-5-7-9-20/h5-13,32H,14-16,18H2,1-4H3,(H,28,31)
Standard InChI Key: CHHQHQMWMGHNAU-UHFFFAOYSA-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: 433.55 | Molecular Weight (Monoisotopic): 433.2365 | AlogP: 3.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.58 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.75 | Np Likeness Score: -0.59 |
References
| 1. (2013) Piperidinyl derivatives as modulators of chemokine receptor activity, |
Source
Source(1):