ID: ALA4647802
PubChem CID: 156021302
Max Phase: Preclinical
Molecular Formula: C58H86N6O38
Molecular Weight: 1475.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC[C@H]4O[C@@H]5O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H]5O)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)cc3)c2n1
Standard InChI: InChI=1S/C58H86N6O38/c1-87-6-7-88-57-62-47(59)25-48(63-57)64(58(86)61-25)9-16-2-4-17(5-3-16)49(85)60-8-18-40-26(71)33(78)50(89-18)97-41-19(10-65)91-52(35(80)28(41)73)99-43-21(12-67)93-54(37(82)30(43)75)101-45-23(14-69)95-56(39(84)32(45)77)102-46-24(15-70)94-55(38(83)31(46)76)100-44-22(13-68)92-53(36(81)29(44)74)98-42-20(11-66)90-51(96-40)34(79)27(42)72/h2-5,18-24,26-46,50-56,65-84H,6-15H2,1H3,(H,60,85)(H,61,86)(H2,59,62,63)/t18-,19-,20-,21-,22-,23-,24-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-,52-,53-,54-,55-,56-/m1/s1
Standard InChI Key: ZHYQXNHKCYGNLL-JHDBRMJESA-N
Molfile:
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M END| 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: Unknown | 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: 1475.33 | Molecular Weight (Monoisotopic): 1474.4982 | 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. Baba A, Wakao M, Shinchi H, Chan M, Hayashi T, Yao S, Cottam HB, Carson DA, Suda Y.. (2020) Synthesis and immunostimulatory activity of sugar-conjugated TLR7 ligands., 30 (3): [PMID:31864800] [10.1016/j.bmcl.2019.126840] |
Source(1):