| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4794543
Max Phase: Preclinical
Molecular Formula: C16H21NO5S
Molecular Weight: 339.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(C)=O
Standard InChI: InChI=1S/C16H21NO5S/c1-4-5-9-22-15(19)10-14-13-8-6-7-11(2)16(13)23(20,21)17(14)12(3)18/h6-8,14H,4-5,9-10H2,1-3H3
Standard InChI Key: MDRPULYXMHMUOQ-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: 339.41 | Molecular Weight (Monoisotopic): 339.1140 | AlogP: 2.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.99 | CX Basic pKa: | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -0.50 |
References
| 1. Ma Y,Li X,Pei Y,Ye J,Wei X,Yang J,Si G,Tian J,Dong Y,Liu G. (2020) Identification of benzofused five-membered sultams, potent dual NOD1/NOD2 antagonists in vitro and in vivo., 204 [PMID:32731185] [10.1016/j.ejmech.2020.112575] |
Source
Source(1):