| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4846094
Max Phase: Preclinical
Molecular Formula: C43H49N15O5
Molecular Weight: 855.96
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)cc(OCCCN3CCOCC3)c21
Standard InChI: InChI=1S/C43H49N15O5/c1-6-57-33(19-27(3)52-57)40(59)49-42-47-31-21-29(25-44)22-36(63-16-10-11-54-14-17-62-18-15-54)38(31)56(42)13-9-8-12-55-37-32(23-30(24-35(37)61-5)39-45-26-46-51-39)48-43(55)50-41(60)34-20-28(4)53-58(34)7-2/h8-9,19-24,26H,6-7,10-18H2,1-5H3,(H,45,46,51)(H,47,49,59)(H,48,50,60)/b9-8+
Standard InChI Key: FXHSGPIYRODXAH-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: 855.96 | Molecular Weight (Monoisotopic): 855.4041 | AlogP: 3.81 | #Rotatable Bonds: 15 |
| Polar Surface Area: 232.23 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 6.95 | CX LogP: 2.21 | CX LogD: 2.06 |
| Aromatic Rings: 7 | Heavy Atoms: 63 | QED Weighted: 0.10 | Np Likeness Score: -1.23 |
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):