| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4856127
Max Phase: Preclinical
Molecular Formula: C43H53N15O6
Molecular Weight: 876.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncn[nH]3)cc(OC)c2n1CCCCn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
Standard InChI: InChI=1S/C43H53N15O6/c1-6-57-32(19-26(3)52-57)40(60)49-42-48-31-22-29(39-45-25-46-51-39)24-34(62-5)36(31)55(42)12-8-9-13-56-37-30(47-43(56)50-41(61)33-20-27(4)53-58(33)7-2)21-28(38(44)59)23-35(37)64-16-10-11-54-14-17-63-18-15-54/h19-25H,6-18H2,1-5H3,(H2,44,59)(H,45,46,51)(H,47,50,61)(H,48,49,60)
Standard InChI Key: SCDSPSXUQUINKF-UHFFFAOYSA-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: 876.00 | Molecular Weight (Monoisotopic): 875.4303 | AlogP: 3.26 | #Rotatable Bonds: 17 |
| Polar Surface Area: 251.53 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 21 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 6.94 | CX LogP: 1.26 | CX LogD: 1.10 |
| Aromatic Rings: 7 | Heavy Atoms: 64 | QED Weighted: 0.10 | Np Likeness Score: -1.20 |
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):