ID: ALA3679639
Chembl Id: CHEMBL3679639
PubChem CID: 25175448
Max Phase: Preclinical
Molecular Formula: C26H32ClN3O3
Molecular Weight: 470.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)Nc2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C26H32ClN3O3/c1-25(2)17-30(16-15-26(25,33)18-11-13-19(27)14-12-18)23(31)21-9-6-10-22(21)29-24(32)28-20-7-4-3-5-8-20/h3-5,7-8,11-14,21-22,33H,6,9-10,15-17H2,1-2H3,(H2,28,29,32)/t21-,22+,26-/m0/s1
Standard InChI Key: BUFFNIJSZBDOGL-VRUMLPLGSA-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: 470.01 | Molecular Weight (Monoisotopic): 469.2132 | AlogP: 4.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.29 | CX Basic pKa: 0.21 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -0.58 |
| 1. (2013) Piperidine derivatives as modulators of chemokine receptor activity, |
| 2. (2013) Piperidine derivatives as modulators of chemokine receptor activity, |
Source(2):
