ID: ALA3679641
Chembl Id: CHEMBL3679641
PubChem CID: 25175450
Max Phase: Preclinical
Molecular Formula: C27H31ClN2O4
Molecular Weight: 483.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CN(C(=O)[C@H]2CC(=O)CC[C@H]2NC(=O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C27H31ClN2O4/c1-26(2)17-30(15-14-27(26,34)19-8-10-20(28)11-9-19)25(33)22-16-21(31)12-13-23(22)29-24(32)18-6-4-3-5-7-18/h3-11,22-23,34H,12-17H2,1-2H3,(H,29,32)/t22-,23+,27-/m0/s1
Standard InChI Key: RKSUSIWCNBHLHJ-OBTVHEKISA-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: 483.01 | Molecular Weight (Monoisotopic): 482.1972 | AlogP: 3.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.60 | CX Basic pKa: 0.14 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.69 | Np Likeness Score: 0.00 |
| 1. (2013) Piperidine derivatives as modulators of chemokine receptor activity, |
| 2. (2013) Piperidine derivatives as modulators of chemokine receptor activity, |
Source(2):
