ID: ALA3679637
Chembl Id: CHEMBL3679637
PubChem CID: 25175283
Max Phase: Preclinical
Molecular Formula: C27H33ClN2O3
Molecular Weight: 469.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C27H33ClN2O3/c1-26(2)18-30(17-16-27(26,33)20-12-14-21(28)15-13-20)25(32)22-10-6-7-11-23(22)29-24(31)19-8-4-3-5-9-19/h3-5,8-9,12-15,22-23,33H,6-7,10-11,16-18H2,1-2H3,(H,29,31)/t22-,23+,27-/m0/s1
Standard InChI Key: VDIYSQAVZINRJH-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: 469.03 | Molecular Weight (Monoisotopic): 468.2180 | AlogP: 4.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.60 | CX Basic pKa: 0.52 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.68 | Np Likeness Score: -0.30 |
| 1. (2013) Piperidine derivatives as modulators of chemokine receptor activity, |
| 2. (2013) Piperidine derivatives as modulators of chemokine receptor activity, |
Source(2):
