| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1178601
Max Phase: Preclinical
Molecular Formula: C29H39N2O2+
Molecular Weight: 447.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
Standard InChI: InChI=1S/C29H38N2O2/c1-31(21-22-11-5-3-2-4-6-12-22)19-17-23(18-20-31)30-29(32)28-24-13-7-9-15-26(24)33-27-16-10-8-14-25(27)28/h7-10,13-16,22-23,28H,2-6,11-12,17-21H2,1H3/p+1
Standard InChI Key: XRGRFIJPNWJGGI-UHFFFAOYSA-O
Associated Targets(Human)
CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 447.64 | Molecular Weight (Monoisotopic): 447.3006 | AlogP: 6.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: -0.17 |
References
| 1. Maia M, Resende DISP, Durães F, Pinto MMM, Sousa E.. (2021) Xanthenes in Medicinal Chemistry - Synthetic strategies and biological activities., 210 [PMID:33310284] [10.1016/j.ejmech.2020.113085] |
Source
Source(1):