| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4795643
Max Phase: Preclinical
Molecular Formula: C16H23NO4S
Molecular Weight: 325.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1CC
Standard InChI: InChI=1S/C16H23NO4S/c1-4-6-10-21-15(18)11-14-13-9-7-8-12(3)16(13)22(19,20)17(14)5-2/h7-9,14H,4-6,10-11H2,1-3H3
Standard InChI Key: RDQLDTFDZRFABY-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 |
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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: 325.43 | Molecular Weight (Monoisotopic): 325.1348 | AlogP: 2.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: -0.58 |
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):