| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4796695
Max Phase: Preclinical
Molecular Formula: C29H27F3N4O5
Molecular Weight: 568.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCOc1ccc(C(F)(F)F)cc1)Nc1cc2nc[nH]c(=O)c2cc1Oc1cccc(N2CCOCC2)c1
Standard InChI: InChI=1S/C29H27F3N4O5/c30-29(31,32)19-6-8-21(9-7-19)40-12-2-5-27(37)35-25-17-24-23(28(38)34-18-33-24)16-26(25)41-22-4-1-3-20(15-22)36-10-13-39-14-11-36/h1,3-4,6-9,15-18H,2,5,10-14H2,(H,35,37)(H,33,34,38)
Standard InChI Key: QDOFFPRPDYZUEK-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 |
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Properties
| Molecular Weight: 568.55 | Molecular Weight (Monoisotopic): 568.1934 | AlogP: 5.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 105.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.18 | CX Basic pKa: 4.54 | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.26 | Np Likeness Score: -1.46 |
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):