| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1178613
Max Phase: Preclinical
Molecular Formula: C30H39N2O2+
Molecular Weight: 459.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
Standard InChI: InChI=1S/C30H38N2O2/c1-2-32(22-23-12-6-4-3-5-7-13-23)20-18-24(19-21-32)31-30(33)29-25-14-8-10-16-27(25)34-28-17-11-9-15-26(28)29/h8-12,14-17,24,29H,2-7,13,18-22H2,1H3/p+1/b23-12+
Standard InChI Key: GLDYHLSKVOYFPU-FSJBWODESA-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: 459.65 | Molecular Weight (Monoisotopic): 459.3006 | AlogP: 6.32 | #Rotatable Bonds: 5 |
| 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: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -0.22 |
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):