ID: ALA4636482
PubChem CID: 156011438
Max Phase: Preclinical
Molecular Formula: C64H96N6O43
Molecular Weight: 1637.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)N[C@H]4[C@H](O)[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]%12[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](CO)O5)O[C@@H]%12CO)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/C64H96N6O43/c1-96-6-7-97-63-68-52(65)28-53(69-63)70(64(95)67-28)8-17-2-4-18(5-3-17)54(94)66-27-29(79)55-98-19(9-71)44(27)106-56-37(87)30(80)46(21(11-73)99-56)108-58-39(89)32(82)48(23(13-75)101-58)110-60-41(91)34(84)50(25(15-77)103-60)112-62-43(93)36(86)51(26(16-78)105-62)113-61-42(92)35(85)49(24(14-76)104-61)111-59-40(90)33(83)47(22(12-74)102-59)109-57-38(88)31(81)45(107-55)20(10-72)100-57/h2-5,19-27,29-51,55-62,71-93H,6-16H2,1H3,(H,66,94)(H,67,95)(H2,65,68,69)/t19-,20-,21-,22-,23-,24-,25-,26-,27+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1
Standard InChI Key: HCSRFFOXVPTEDP-IUKBSCCRSA-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: 1637.47 | Molecular Weight (Monoisotopic): 1636.5510 | 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):