| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4793780
Max Phase: Preclinical
Molecular Formula: C17H21NO5S
Molecular Weight: 351.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1C(CC(=O)OCCCC)c2cccc(C)c2S1(=O)=O
Standard InChI: InChI=1S/C17H21NO5S/c1-4-6-10-23-16(20)11-14-13-9-7-8-12(3)17(13)24(21,22)18(14)15(19)5-2/h5,7-9,14H,2,4,6,10-11H2,1,3H3
Standard InChI Key: XAQCPXXXFPJIFZ-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: 351.42 | Molecular Weight (Monoisotopic): 351.1140 | AlogP: 2.49 | #Rotatable Bonds: 6 |
| 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: 11.00 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -0.34 |
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):