| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4879248
Max Phase: Preclinical
Molecular Formula: C42H47N13O5
Molecular Weight: 813.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C#N)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C#N)cc(OCCCN3CCOCC3)c21
Standard InChI: InChI=1S/C42H47N13O5/c1-6-54-33(19-27(3)49-54)39(56)47-41-45-31-21-29(25-43)23-35(58-5)37(31)52(41)12-8-9-13-53-38-32(46-42(53)48-40(57)34-20-28(4)50-55(34)7-2)22-30(26-44)24-36(38)60-16-10-11-51-14-17-59-18-15-51/h8-9,19-24H,6-7,10-18H2,1-5H3,(H,45,47,56)(H,46,48,57)/b9-8+
Standard InChI Key: SNHBRKRIZPHIRT-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: 813.92 | Molecular Weight (Monoisotopic): 813.3823 | AlogP: 3.89 | #Rotatable Bonds: 14 |
| Polar Surface Area: 214.45 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.97 | CX LogP: 2.43 | CX LogD: 2.29 |
| Aromatic Rings: 6 | Heavy Atoms: 60 | QED Weighted: 0.12 | 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):