| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764478
Max Phase: Preclinical
Molecular Formula: C36H42N10O4
Molecular Weight: 678.80
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(C(O)CO)c21
Standard InChI: InChI=1S/C36H42N10O4/c1-7-45-29(20-23(3)39-45)33(49)37-35-41(5)26-15-9-10-16-27(26)43(35)18-11-12-19-44-32-25(31(48)22-47)14-13-17-28(32)42(6)36(44)38-34(50)30-21-24(4)40-46(30)8-2/h9-17,20-21,31,47-48H,7-8,18-19,22H2,1-6H3/b12-11+,37-35+,38-36+
Standard InChI Key: ZKUPTBAQAXCTCP-SLQYJNCFSA-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: 678.80 | Molecular Weight (Monoisotopic): 678.3390 | AlogP: 3.09 | #Rotatable Bonds: 10 |
| Polar Surface Area: 154.68 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.59 | CX Basic pKa: 4.43 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 6 | Heavy Atoms: 50 | QED Weighted: 0.21 | Np Likeness Score: -0.62 |
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):