| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794272
Max Phase: Preclinical
Molecular Formula: C29H27F3N4O6
Molecular Weight: 584.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)Cn1cnc2cc(NC(=O)COCc3ccc(C(F)(F)F)cc3)c(Oc3cccc(N(C)C)c3)cc2c1=O
Standard InChI: InChI=1S/C29H27F3N4O6/c1-35(2)20-5-4-6-21(11-20)42-25-12-22-23(33-17-36(28(22)39)14-27(38)40-3)13-24(25)34-26(37)16-41-15-18-7-9-19(10-8-18)29(30,31)32/h4-13,17H,14-16H2,1-3H3,(H,34,37)
Standard InChI Key: PBPIKNXBIXWZJB-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 |
|---|
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: 584.55 | Molecular Weight (Monoisotopic): 584.1883 | AlogP: 4.60 | #Rotatable Bonds: 10 |
| Polar Surface Area: 111.99 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.14 | CX Basic pKa: 4.35 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: -1.55 |
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):