| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876271
Max Phase: Preclinical
Molecular Formula: C44H52N14O6
Molecular Weight: 872.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncc[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
Standard InChI: InChI=1S/C44H52N14O6/c1-6-57-33(21-27(3)52-57)41(60)50-43-49-32-24-30(40-46-11-12-47-40)26-35(62-5)37(32)55(43)14-8-9-15-56-38-31(48-44(56)51-42(61)34-22-28(4)53-58(34)7-2)23-29(39(45)59)25-36(38)64-18-10-13-54-16-19-63-20-17-54/h8-9,11-12,21-26H,6-7,10,13-20H2,1-5H3,(H2,45,59)(H,46,47)(H,48,51,61)(H,49,50,60)/b9-8+
Standard InChI Key: JBGXFEAIMRYJHS-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: 872.99 | Molecular Weight (Monoisotopic): 872.4194 | AlogP: 3.64 | #Rotatable Bonds: 16 |
| Polar Surface Area: 238.64 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.63 | CX Basic pKa: 7.04 | CX LogP: 1.47 | CX LogD: 1.31 |
| Aromatic Rings: 7 | Heavy Atoms: 64 | QED Weighted: 0.08 | Np Likeness Score: -1.07 |
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):