| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4793484
Max Phase: Preclinical
Molecular Formula: C22H23F3N2O4S
Molecular Weight: 468.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C22H23F3N2O4S/c1-3-4-12-26-19(28)13-18-17-7-5-6-14(2)20(17)32(30,31)27(18)21(29)15-8-10-16(11-9-15)22(23,24)25/h5-11,18H,3-4,12-13H2,1-2H3,(H,26,28)
Standard InChI Key: BJELESCUXMWEIB-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: 468.50 | Molecular Weight (Monoisotopic): 468.1331 | AlogP: 4.21 | #Rotatable Bonds: 6 |
| 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: 11.36 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.10 |
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):