ID: ALA3679638
Chembl Id: CHEMBL3679638
PubChem CID: 25175446
Max Phase: Preclinical
Molecular Formula: C24H35ClN2O4
Molecular Weight: 451.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
Standard InChI: InChI=1S/C24H35ClN2O4/c1-22(2,3)31-21(29)26-19-8-6-7-18(19)20(28)27-14-13-24(30,23(4,5)15-27)16-9-11-17(25)12-10-16/h9-12,18-19,30H,6-8,13-15H2,1-5H3,(H,26,29)/t18-,19+,24-/m0/s1
Standard InChI Key: PMOLUOITLCQFBE-GLDPYIMESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 451.01 | Molecular Weight (Monoisotopic): 450.2285 | AlogP: 4.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.58 | CX Basic pKa: 0.21 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.71 | Np Likeness Score: -0.26 |
| 1. (2013) Piperidine derivatives as modulators of chemokine receptor activity, |
| 2. (2013) Piperidine derivatives as modulators of chemokine receptor activity, |
Source(2):
