| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787511
Max Phase: Preclinical
Molecular Formula: C39H47N11O3
Molecular Weight: 717.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(CN3CCOCC3)c21
Standard InChI: InChI=1S/C39H47N11O3/c1-7-49-33(24-27(3)42-49)36(51)40-38-44(5)30-15-9-10-16-31(30)47(38)18-11-12-19-48-35-29(26-46-20-22-53-23-21-46)14-13-17-32(35)45(6)39(48)41-37(52)34-25-28(4)43-50(34)8-2/h9-17,24-25H,7-8,18-23,26H2,1-6H3/b12-11+,40-38+,41-39+
Standard InChI Key: BGILSESIPXJNAD-DSERURCISA-N
Associated Targets(Human)
Stimulator of interferon genes protein 1885 Activities
Molecule Features
| 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 |
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: 717.88 | Molecular Weight (Monoisotopic): 717.3863 | AlogP: 3.89 | #Rotatable Bonds: 10 |
| Polar Surface Area: 126.69 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.07 | CX LogP: 2.93 | CX LogD: 2.91 |
| Aromatic Rings: 6 | Heavy Atoms: 53 | QED Weighted: 0.20 | Np Likeness Score: -1.04 |
References
| 1. Sabnis RW.. (2020) Novel Compounds as STING Modulators for Treating Hepatitis B Virus Infections., 11 (12.0): [PMID:33335658] [10.1021/acsmedchemlett.0c00594] |
Source
Source(1):