| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860935
Max Phase: Preclinical
Molecular Formula: C42H49N13O6
Molecular Weight: 831.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C#N)cc(OCCCN3CCOCC3)c21
Standard InChI: InChI=1S/C42H49N13O6/c1-6-54-32(19-26(3)49-54)39(57)47-41-45-30-21-28(25-43)22-35(61-16-10-11-51-14-17-60-18-15-51)37(30)53(41)13-9-8-12-52-36-31(23-29(38(44)56)24-34(36)59-5)46-42(52)48-40(58)33-20-27(4)50-55(33)7-2/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,44,56)(H,45,47,57)(H,46,48,58)/b9-8+
Standard InChI Key: SHIRCBYNJLJLBL-CMDGGOBGSA-N
Associated Targets(Human)
Stimulator of interferon genes protein 1885 Activities
Associated Targets(non-human)
Stimulator of interferon genes protein 255 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 831.94 | Molecular Weight (Monoisotopic): 831.3929 | AlogP: 3.12 | #Rotatable Bonds: 15 |
| Polar Surface Area: 233.75 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.97 | CX LogP: 1.42 | CX LogD: 1.28 |
| Aromatic Rings: 6 | Heavy Atoms: 61 | QED Weighted: 0.10 | Np Likeness Score: -1.15 |
References
| 1. Song Z, Wang X, Zhang Y, Gu W, Shen A, Ding C, Li H, Xiao R, Geng M, Xie Z, Zhang A.. (2021) Structure-Activity Relationship Study of Amidobenzimidazole Analogues Leading to Potent and Systemically Administrable Stimulator of Interferon Gene (STING) Agonists., 64 (3.0): [PMID:33470814] [10.1021/acs.jmedchem.0c01900] |
Source
Source(1):