| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4081306
Max Phase: Preclinical
Molecular Formula: C41H58Cl4N12O3
Molecular Weight: 762.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1c2cc(NC(=N)N)cc1Cc1cc(NC(=N)N)cc(c1OCCC)Cc1cc(NC(=N)N)cc(c1OCCC)Cc1cc(cc(NC(=N)N)c1)C2.Cl.Cl.Cl.Cl
Standard InChI: InChI=1S/C41H54N12O3.4ClH/c1-4-7-54-35-25-11-23-10-24(14-31(13-23)50-38(42)43)12-26-18-33(52-40(46)47)20-28(36(26)55-8-5-2)16-30-22-34(53-41(48)49)21-29(37(30)56-9-6-3)15-27(35)19-32(17-25)51-39(44)45;;;;/h10,13-14,17-22H,4-9,11-12,15-16H2,1-3H3,(H4,42,43,50)(H4,44,45,51)(H4,46,47,52)(H4,48,49,53);4*1H
Standard InChI Key: YWLKDYBUEMMXQU-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 4/MD-2/CD14 27 Activities
Toll-like receptor 4 970 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Toll-like receptor 4/MD-2/CD14 6 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: 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 |
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Properties
| Molecular Weight: 762.96 | Molecular Weight (Monoisotopic): 762.4442 | AlogP: 5.95 | #Rotatable Bonds: 13 |
| Polar Surface Area: 275.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: | CX Basic pKa: 5.60 | CX LogP: 6.43 | CX LogD: 6.42 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.05 | Np Likeness Score: 0.11 |
References
| 1. Sestito SE, Facchini FA, Morbioli I, Billod JM, Martin-Santamaria S, Casnati A, Sansone F, Peri F.. (2017) Amphiphilic Guanidinocalixarenes Inhibit Lipopolysaccharide (LPS)- and Lectin-Stimulated Toll-like Receptor 4 (TLR4) Signaling., 60 (12): [PMID:28471658] [10.1021/acs.jmedchem.7b00095] |
Source
Source(1):