| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5190499
Max Phase: Preclinical
Molecular Formula: C25H32N2O
Molecular Weight: 376.54
Associated Items:
Representations
Canonical SMILES: CC(C)Nc1ccc(N2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1
Standard InChI: InChI=1S/C25H32N2O/c1-17(2)26-19-7-9-20(10-8-19)27-14-13-25-12-4-3-5-22(25)24(27)15-18-6-11-21(28)16-23(18)25/h6-11,16-17,22,24,26,28H,3-5,12-15H2,1-2H3/t22-,24+,25+/m0/s1
Standard InChI Key: HZJVZLKFQUPMIS-ICDZXHCJSA-N
Associated Targets(Human)
Toll-like receptor 4 970 Activities
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 376.54 | Molecular Weight (Monoisotopic): 376.2515 | AlogP: 5.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.26 | CX Basic pKa: 7.28 | CX LogP: 5.49 | CX LogD: 5.24 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: 0.46 |
References
| 1. Zhang Y, Liang X, Bao X, Xiao W, Chen G.. (2022) Toll-like receptor 4 (TLR4) inhibitors: Current research and prospective., 235 [PMID:35307617] [10.1016/j.ejmech.2022.114291] |
Source
Source(1):