| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757897
Max Phase: Preclinical
Molecular Formula: C38H46N10O5
Molecular Weight: 722.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cccc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(OCCCO)c21
Standard InChI: InChI=1S/C38H46N10O5/c1-8-47-29(23-25(3)41-47)35(50)39-37-43(5)27-15-12-17-31(52-7)33(27)45(37)19-10-11-20-46-34-28(16-13-18-32(34)53-22-14-21-49)44(6)38(46)40-36(51)30-24-26(4)42-48(30)9-2/h10-13,15-18,23-24,49H,8-9,14,19-22H2,1-7H3/b11-10+,39-37+,40-38+
Standard InChI Key: OOXADUDDHAFXIG-BKMNWAGNSA-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: 722.85 | Molecular Weight (Monoisotopic): 722.3653 | AlogP: 3.83 | #Rotatable Bonds: 13 |
| Polar Surface Area: 152.91 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.86 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 6 | Heavy Atoms: 53 | QED Weighted: 0.14 | Np Likeness Score: -0.57 |
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):