| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4573298
Max Phase: Preclinical
Molecular Formula: C21H29N5O
Molecular Weight: 367.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cc(Nc2ccc(C3CC3)c(NCCCNC(=O)C3CCC3)c2)cn1
Standard InChI: InChI=1S/C21H29N5O/c1-26-14-18(13-24-26)25-17-8-9-19(15-6-7-15)20(12-17)22-10-3-11-23-21(27)16-4-2-5-16/h8-9,12-16,22,25H,2-7,10-11H2,1H3,(H,23,27)
Standard InChI Key: MEGXTIMYQWZJNA-UHFFFAOYSA-N
Associated Targets(non-human)
Stimulator of interferon genes protein 255 Activities
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: 367.50 | Molecular Weight (Monoisotopic): 367.2372 | AlogP: 3.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 70.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.70 | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.67 |
References
| 1. Sintim HO, Mikek CG, Wang M, Sooreshjani MA.. (2019) Interrupting cyclic dinucleotide-cGAS-STING axis with small molecules., 10 (12): [PMID:32206239] [10.1039/C8MD00555A] |
Source
Source(1):