| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4755510
Max Phase: Preclinical
Molecular Formula: C40H49N11O2
Molecular Weight: 715.91
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(CN3CCCCC3)c21
Standard InChI: InChI=1S/C40H49N11O2/c1-7-50-34(25-28(3)43-50)37(52)41-39-45(5)31-18-10-11-19-32(31)48(39)23-14-15-24-49-36-30(27-47-21-12-9-13-22-47)17-16-20-33(36)46(6)40(49)42-38(53)35-26-29(4)44-51(35)8-2/h10-11,14-20,25-26H,7-9,12-13,21-24,27H2,1-6H3/b15-14+,41-39+,42-40+
Standard InChI Key: XECQFUSCVJJKNP-KEUPAEMYSA-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: 715.91 | Molecular Weight (Monoisotopic): 715.4071 | AlogP: 5.05 | #Rotatable Bonds: 10 |
| Polar Surface Area: 117.46 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 8.23 | CX LogP: 4.00 | CX LogD: 3.11 |
| Aromatic Rings: 6 | Heavy Atoms: 53 | QED Weighted: 0.18 | Np Likeness Score: -0.95 |
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):