| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800391
Max Phase: Preclinical
Molecular Formula: C41H51N11O2
Molecular Weight: 729.93
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(CN3CCCCCC3)c21
Standard InChI: InChI=1S/C41H51N11O2/c1-7-51-35(26-29(3)44-51)38(53)42-40-46(5)32-19-11-12-20-33(32)49(40)24-15-16-25-50-37-31(28-48-22-13-9-10-14-23-48)18-17-21-34(37)47(6)41(50)43-39(54)36-27-30(4)45-52(36)8-2/h11-12,15-21,26-27H,7-10,13-14,22-25,28H2,1-6H3/b16-15+,42-40+,43-41+
Standard InChI Key: SZOUZBQVJGDPST-CEEYLBACSA-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: 729.93 | Molecular Weight (Monoisotopic): 729.4227 | AlogP: 5.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 117.46 | Molecular Species: BASE | HBA: 11 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 4.45 | CX LogD: 3.13 |
| Aromatic Rings: 6 | Heavy Atoms: 54 | QED Weighted: 0.17 | Np Likeness Score: -0.94 |
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):