ID: ALA5195095
Chembl Id: CHEMBL5195095
PubChem CID: 168288413
Max Phase: Preclinical
Molecular Formula: C65H122N2O20P2
Molecular Weight: 1313.63
Associated Items:
Canonical SMILES: CCCCCC/C=C/CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@@H]2O[C@@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCC)OC
Standard InChI: InChI=1S/C65H122N2O20P2/c1-7-11-15-19-22-24-25-26-27-28-29-31-33-37-41-45-55(69)66-59-63(85-57(71)48-52(80-6)44-40-35-18-14-10-4)61(86-88(73,74)75)54(49-79-5)84-64(59)82-50-53-60(72)62(81-46-42-38-34-21-17-13-9-3)58(65(83-53)87-89(76,77)78)67-56(70)47-51(68)43-39-36-32-30-23-20-16-12-8-2/h24-25,52-54,58-65,72H,7-23,26-50H2,1-6H3,(H,66,69)(H,67,70)(H2,73,74,75)(H2,76,77,78)/b25-24+/t52-,53+,54-,58-,59-,60-,61-,62-,63-,64-,65+/m1/s1
Standard InChI Key: VRBODSBFAFQNCC-NFVPPMPXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1313.63 | Molecular Weight (Monoisotopic): 1312.8066 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 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(1):
