| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191419
Max Phase: Preclinical
Molecular Formula: C30H41N5O4
Molecular Weight: 535.69
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)c(OCCCN2CCCC2)c1
Standard InChI: InChI=1S/C30H41N5O4/c1-30(2,3)39-29(36)34-17-15-33(16-18-34)23-10-14-35-22-26(31-28(35)20-23)25-9-8-24(37-4)21-27(25)38-19-7-13-32-11-5-6-12-32/h8-10,14,20-22H,5-7,11-13,15-19H2,1-4H3
Standard InChI Key: YEAISOQWERLVTR-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 9 943 Activities
Toll-like receptor 7 2626 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 535.69 | Molecular Weight (Monoisotopic): 535.3159 | AlogP: 4.93 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.78 | Molecular Species: BASE | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.45 | CX LogP: 3.82 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.38 | Np Likeness Score: -1.47 |
References
| 1. Das N, Bandopadhyay P, Roy S, Sinha BP, Dastidar UG, Rahaman O, Pal S, Ganguly D, Talukdar A.. (2022) Development, Optimization, and In Vivo Validation of New Imidazopyridine Chemotypes as Dual TLR7/TLR9 Antagonists through Activity-Directed Sequential Incorporation of Relevant Structural Subunits., 65 (17.0): [PMID:35959635] [10.1021/acs.jmedchem.2c00386] |
Source
Source(1):