| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4879052
Max Phase: Preclinical
Molecular Formula: C38H38N14O5
Molecular Weight: 770.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)c3ccoc3c21
Standard InChI: InChI=1S/C38H38N14O5/c1-6-51-27(14-20(3)47-51)35(54)44-37-42-25-16-22(34-40-19-41-46-34)17-29(56-5)30(25)49(37)11-8-9-12-50-31-26(18-24(33(39)53)23-10-13-57-32(23)31)43-38(50)45-36(55)28-15-21(4)48-52(28)7-2/h8-10,13-19H,6-7,11-12H2,1-5H3,(H2,39,53)(H,40,41,46)(H,42,44,54)(H,43,45,55)/b9-8+
Standard InChI Key: WFHZRCQCCFERKP-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: 770.81 | Molecular Weight (Monoisotopic): 770.3150 | AlogP: 3.68 | #Rotatable Bonds: 11 |
| Polar Surface Area: 242.97 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 2.67 | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 8 | Heavy Atoms: 57 | QED Weighted: 0.14 | Np Likeness Score: -0.79 |
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):