| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4091730
Max Phase: Preclinical
Molecular Formula: C44H64Cl4N12O6
Molecular Weight: 853.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCOc1c2cc(NC(=N)N)cc1Cc1cc(NC(=N)N)cc(c1OCCOCC)Cc1cc(NC(=N)N)cc(c1OCCOCC)Cc1cc(cc(NC(=N)N)c1)C2.Cl.Cl.Cl.Cl
Standard InChI: InChI=1S/C44H60N12O6.4ClH/c1-4-57-7-10-60-38-28-14-26-13-27(17-34(16-26)53-41(45)46)15-29-21-36(55-43(49)50)23-31(39(29)61-11-8-58-5-2)19-33-25-37(56-44(51)52)24-32(40(33)62-12-9-59-6-3)18-30(38)22-35(20-28)54-42(47)48;;;;/h13,16-17,20-25H,4-12,14-15,18-19H2,1-3H3,(H4,45,46,53)(H4,47,48,54)(H4,49,50,55)(H4,51,52,56);4*1H
Standard InChI Key: HZTLYXRGMOAIEN-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 |
|---|
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: 853.04 | Molecular Weight (Monoisotopic): 852.4759 | AlogP: 4.83 | #Rotatable Bonds: 19 |
| Polar Surface Area: 302.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 12 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 5.58 | CX LogP: 4.72 | CX LogD: 4.71 |
| Aromatic Rings: 4 | Heavy Atoms: 62 | QED Weighted: 0.03 | Np Likeness Score: 0.01 |
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):