| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4851337
Max Phase: Preclinical
Molecular Formula: C44H53N13O7
Molecular Weight: 875.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C3=NCCO3)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/C44H53N13O7/c1-6-56-33(21-27(3)51-56)40(59)49-43-48-32-24-30(42-46-11-18-64-42)26-35(61-5)37(32)54(43)13-8-9-14-55-38-31(47-44(55)50-41(60)34-22-28(4)52-57(34)7-2)23-29(39(45)58)25-36(38)63-17-10-12-53-15-19-62-20-16-53/h8-9,21-26H,6-7,10-20H2,1-5H3,(H2,45,58)(H,47,50,60)(H,48,49,59)/b9-8+
Standard InChI Key: LODMKEQAFLTIQQ-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: 875.99 | Molecular Weight (Monoisotopic): 875.4191 | AlogP: 3.03 | #Rotatable Bonds: 16 |
| Polar Surface Area: 231.55 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.96 | CX LogP: 1.40 | CX LogD: 1.26 |
| Aromatic Rings: 6 | Heavy Atoms: 64 | QED Weighted: 0.10 | Np Likeness Score: -0.96 |
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):