| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4755632
Max Phase: Preclinical
Molecular Formula: C35H40N10O3
Molecular Weight: 648.77
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)c2c(CO)cccc21
Standard InChI: InChI=1S/C35H40N10O3/c1-7-44-29(20-23(3)38-44)32(47)36-34-40(5)26-15-9-10-16-27(26)42(34)18-11-12-19-43-28-17-13-14-25(22-46)31(28)41(6)35(43)37-33(48)30-21-24(4)39-45(30)8-2/h9-17,20-21,46H,7-8,18-19,22H2,1-6H3/b12-11+,36-34+,37-35+
Standard InChI Key: VYFHTDVQVBDZSD-USMQRZEUSA-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: 648.77 | Molecular Weight (Monoisotopic): 648.3285 | AlogP: 3.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 134.45 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.47 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 6 | Heavy Atoms: 48 | QED Weighted: 0.24 | Np Likeness Score: -0.74 |
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):