| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4105554
Max Phase: Preclinical
Molecular Formula: C50H76Cl4N12O3
Molecular Weight: 889.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCOc1c2cc(NC(=N)N)cc1Cc1cc(NC(=N)N)cc(c1OCCCCCC)Cc1cc(NC(=N)N)cc(c1OCCCCCC)Cc1cc(cc(NC(=N)N)c1)C2.Cl.Cl.Cl.Cl
Standard InChI: InChI=1S/C50H72N12O3.4ClH/c1-4-7-10-13-16-63-44-34-20-32-19-33(23-40(22-32)59-47(51)52)21-35-27-42(61-49(55)56)29-37(45(35)64-17-14-11-8-5-2)25-39-31-43(62-50(57)58)30-38(46(39)65-18-15-12-9-6-3)24-36(44)28-41(26-34)60-48(53)54;;;;/h19,22-23,26-31H,4-18,20-21,24-25H2,1-3H3,(H4,51,52,59)(H4,53,54,60)(H4,55,56,61)(H4,57,58,62);4*1H
Standard InChI Key: MROBWVIRFFMIPA-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 |
|---|
Properties
| Molecular Weight: 889.21 | Molecular Weight (Monoisotopic): 888.5850 | AlogP: 9.46 | #Rotatable Bonds: 22 |
| 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: 5.59 | CX LogP: 10.43 | CX LogD: 10.42 |
| Aromatic Rings: 4 | Heavy Atoms: 65 | QED Weighted: 0.02 | Np Likeness Score: 0.15 |
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):