| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795936
Max Phase: Preclinical
Molecular Formula: C28H23F4N3O5
Molecular Weight: 557.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)Cn1cnc2cc(C(=O)NCCOCc3ccc(C(F)(F)F)cc3)c(-c3cccc(F)c3)cc2c1=O
Standard InChI: InChI=1S/C28H23F4N3O5/c1-39-25(36)14-35-16-34-24-13-22(21(12-23(24)27(35)38)18-3-2-4-20(29)11-18)26(37)33-9-10-40-15-17-5-7-19(8-6-17)28(30,31)32/h2-8,11-13,16H,9-10,14-15H2,1H3,(H,33,37)
Standard InChI Key: NURVQHWNVCJQMZ-UHFFFAOYSA-N
Associated Targets(Human)
Nucleotide-binding oligomerization domain-containing protein 1 1322 Activities
Nucleotide-binding oligomerization domain-containing protein 2 1613 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 557.50 | Molecular Weight (Monoisotopic): 557.1574 | AlogP: 4.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.64 | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.19 | Np Likeness Score: -1.41 |
References
| 1. Ma Y,Yang J,Wei X,Pei Y,Ye J,Li X,Si G,Tian J,Dong Y,Liu G. (2020) Nonpeptidic quinazolinone derivatives as dual nucleotide-binding oligomerization domain-like receptor 1/2 antagonists for adjuvant cancer chemotherapy., 207 [PMID:32920426] [10.1016/j.ejmech.2020.112723] |
Source
Source(1):