| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4855769
Max Phase: Preclinical
Molecular Formula: C38H40N14O6
Molecular Weight: 788.83
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)c3c(c21)OCCO3
Standard InChI: InChI=1S/C38H40N14O6/c1-6-51-26(14-20(3)47-51)35(54)44-37-42-24-16-22(34-40-19-41-46-34)17-28(56-5)29(24)49(37)10-8-9-11-50-30-25(18-23(33(39)53)31-32(30)58-13-12-57-31)43-38(50)45-36(55)27-15-21(4)48-52(27)7-2/h8-9,14-19H,6-7,10-13H2,1-5H3,(H2,39,53)(H,40,41,46)(H,42,44,54)(H,43,45,55)/b9-8+
Standard InChI Key: YNYCOQIZNDEMKE-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: 788.83 | Molecular Weight (Monoisotopic): 788.3255 | AlogP: 2.70 | #Rotatable Bonds: 11 |
| Polar Surface Area: 248.29 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 3.26 | CX LogP: 1.02 | CX LogD: 1.01 |
| Aromatic Rings: 7 | Heavy Atoms: 58 | QED Weighted: 0.14 | Np Likeness Score: -0.90 |
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):