ID: ALA4786083
PubChem CID: 162667758
Max Phase: Preclinical
Molecular Formula: C68H108N12O27
Molecular Weight: 1525.67
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCCCCC(=O)N(CCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)CCC(=O)N(CCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)CCC(=O)N(CCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)CCC(=O)OC(C)(C)C)cc3)c2n1
Standard InChI: InChI=1S/C68H108N12O27/c1-38(84)71-50-57(94)54(91)43(35-81)104-63(50)100-29-11-23-77(46(87)14-9-8-10-22-70-62(97)42-17-15-41(16-18-42)34-80-61-53(74-67(80)98)60(69)75-66(76-61)103-33-32-99-7)26-19-47(88)78(24-12-30-101-64-51(72-39(2)85)58(95)55(92)44(36-82)105-64)27-20-48(89)79(28-21-49(90)107-68(4,5)6)25-13-31-102-65-52(73-40(3)86)59(96)56(93)45(37-83)106-65/h15-18,43-45,50-52,54-59,63-65,81-83,91-96H,8-14,19-37H2,1-7H3,(H,70,97)(H,71,84)(H,72,85)(H,73,86)(H,74,98)(H2,69,75,76)/t43-,44-,45-,50-,51-,52-,54+,55+,56+,57-,58-,59-,63+,64+,65+/m1/s1
Standard InChI Key: VVDPXUUGHDPIOK-FWICKTSLSA-N
Molfile:
RDKit 2D
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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: 1525.67 | Molecular Weight (Monoisotopic): 1524.7447 | 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. Szekely T,Roy O,Dériaud E,Job A,Lo-Man R,Leclerc C,Taillefumier C. (2018) Design, Synthesis, and Immunological Evaluation of a Multicomponent Construct Based on a Glycotripeptoid Core Comprising B and T Cell Epitopes and a Toll-like Receptor 7 Agonist That Elicits Potent Immune Responses., 61 (21.0): [PMID:30351939] [10.1021/acs.jmedchem.8b00960] |
Source(1):