| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4861898
Max Phase: Preclinical
Molecular Formula: C38H45N7O11
Molecular Weight: 775.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)CCC(=O)c1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(C(=O)CCC(=O)OC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
Standard InChI: InChI=1S/C38H45N7O11/c1-52-29-21-23(35(39)50)19-25-33(29)44(37(41-25)27(46)7-9-31(48)53-2)12-4-5-13-45-34-26(42-38(45)28(47)8-10-32(49)54-3)20-24(36(40)51)22-30(34)56-16-6-11-43-14-17-55-18-15-43/h4-5,19-22H,6-18H2,1-3H3,(H2,39,50)(H2,40,51)/b5-4+
Standard InChI Key: NBWVKWVBDFROAI-SNAWJCMRSA-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: 775.82 | Molecular Weight (Monoisotopic): 775.3177 | AlogP: 2.22 | #Rotatable Bonds: 20 |
| Polar Surface Area: 239.49 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.39 | CX Basic pKa: 6.37 | CX LogP: 0.38 | CX LogD: 0.34 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.06 | Np Likeness Score: -0.58 |
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):