ID: ALA3679640
Chembl Id: CHEMBL3679640
PubChem CID: 25175449
Max Phase: Preclinical
Molecular Formula: C29H35ClN2O5
Molecular Weight: 527.06
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CN(C(=O)[C@H]2CC3(CC[C@H]2NC(=O)c2ccccc2)OCCO3)CC[C@]1(O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C29H35ClN2O5/c1-27(2)19-32(15-14-29(27,35)21-8-10-22(30)11-9-21)26(34)23-18-28(36-16-17-37-28)13-12-24(23)31-25(33)20-6-4-3-5-7-20/h3-11,23-24,35H,12-19H2,1-2H3,(H,31,33)/t23-,24+,29-/m0/s1
Standard InChI Key: GNWKOBQJXCWAGM-IRYADYCUSA-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: 527.06 | Molecular Weight (Monoisotopic): 526.2234 | AlogP: 4.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 0.53 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.63 | Np Likeness Score: -0.20 |
| 1. (2013) Piperidine derivatives as modulators of chemokine receptor activity, |
| 2. (2013) Piperidine derivatives as modulators of chemokine receptor activity, |
Source(2):
