| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860982
Max Phase: Preclinical
Molecular Formula: C39H44N14O6
Molecular Weight: 804.87
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)cc(OCCCO)c21
Standard InChI: InChI=1S/C39H44N14O6/c1-6-52-28(15-22(3)48-52)36(56)45-38-44-27-18-25(35-41-21-42-47-35)20-30(58-5)32(27)50(38)11-8-9-12-51-33-26(17-24(34(40)55)19-31(33)59-14-10-13-54)43-39(51)46-37(57)29-16-23(4)49-53(29)7-2/h8-9,15-21,54H,6-7,10-14H2,1-5H3,(H2,40,55)(H,41,42,47)(H,43,46,57)(H,44,45,56)/b9-8+
Standard InChI Key: YBOJXYUPGPWHIJ-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: 804.87 | Molecular Weight (Monoisotopic): 804.3568 | AlogP: 2.69 | #Rotatable Bonds: 15 |
| Polar Surface Area: 259.29 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 2.91 | CX LogP: 0.72 | CX LogD: 0.71 |
| Aromatic Rings: 7 | Heavy Atoms: 59 | QED Weighted: 0.07 | Np Likeness Score: -0.86 |
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):