ID: ALA457704
Chembl Id: CHEMBL457704
PubChem CID: 11189680
Max Phase: Preclinical
Molecular Formula: C25H32N6O
Molecular Weight: 432.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(c2ccc(-c3nc(NCCN4CCOCC4)c4ccccc4n3)cc2)CC1
Standard InChI: InChI=1S/C25H32N6O/c1-29-12-14-31(15-13-29)21-8-6-20(7-9-21)24-27-23-5-3-2-4-22(23)25(28-24)26-10-11-30-16-18-32-19-17-30/h2-9H,10-19H2,1H3,(H,26,27,28)
Standard InChI Key: DPBUIYRVIADVFD-UHFFFAOYSA-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: 432.57 | Molecular Weight (Monoisotopic): 432.2638 | AlogP: 2.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.76 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 3.71 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.88 |
| 1. Czarniecki M.. (2008) Small molecule modulators of toll-like receptors., 51 (21): [PMID:18828583] [10.1021/jm800957k] |
| 2. Talukdar A, Ganguly D, Roy S, Das N, Sarkar D.. (2021) Structural Evolution and Translational Potential for Agonists and Antagonists of Endosomal Toll-like Receptors., 64 (12.0): [PMID:34107682] [10.1021/acs.jmedchem.1c00300] |
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