| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4797120
Max Phase: Preclinical
Molecular Formula: C24H19F3N2O4S
Molecular Weight: 488.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc2c1S(=O)(=O)N(C(=O)c1ccc(C(F)(F)F)cc1)C2CC(=O)Nc1ccccc1
Standard InChI: InChI=1S/C24H19F3N2O4S/c1-15-6-5-9-19-20(14-21(30)28-18-7-3-2-4-8-18)29(34(32,33)22(15)19)23(31)16-10-12-17(13-11-16)24(25,26)27/h2-13,20H,14H2,1H3,(H,28,30)
Standard InChI Key: MBDFVTLLXLFGGU-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: 488.49 | Molecular Weight (Monoisotopic): 488.1018 | AlogP: 4.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.07 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -1.27 |
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):