| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290385
Max Phase: Preclinical
Molecular Formula: C44H53N11O6
Molecular Weight: 831.98
Associated Items:
Representations
Canonical SMILES: CCn1nc(C)cc1C(=O)/C=C1\Nc2cc(C(N)=O)cc(CCCN3CCOCC3)c2N1C/C=C/CN1/C(=C/C(=O)c2cc(C)nn2CC)Nc2cc(C(N)=O)cc(OC)c21
Standard InChI: InChI=1S/C44H53N11O6/c1-6-54-34(19-27(3)49-54)36(56)25-39-47-32-22-30(43(45)58)21-29(11-10-12-51-15-17-61-18-16-51)41(32)52(39)13-8-9-14-53-40(26-37(57)35-20-28(4)50-55(35)7-2)48-33-23-31(44(46)59)24-38(60-5)42(33)53/h8-9,19-26,47-48H,6-7,10-18H2,1-5H3,(H2,45,58)(H2,46,59)/b9-8+,39-25+,40-26+
Standard InChI Key: ZZHLDEAPTQVDFC-NTEPOFGFSA-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: | 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: 831.98 | Molecular Weight (Monoisotopic): 831.4180 | AlogP: 4.38 | #Rotatable Bonds: 17 |
| Polar Surface Area: 208.20 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 6.52 | CX LogP: 3.04 | CX LogD: 2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 61 | QED Weighted: 0.07 | Np Likeness Score: -0.75 |
References
| 1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X.. (2021) If small molecules immunotherapy comes, can the prime be far behind?, 218 [PMID:33773287] [10.1016/j.ejmech.2021.113356] |
Source
Source(1):