| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1709705
Max Phase: Preclinical
Molecular Formula: C22H26ClN3O3S
Molecular Weight: 447.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2CC1C
Standard InChI: InChI=1S/C22H26ClN3O3S/c1-3-22(27)26-16(2)14-17-15-20(8-9-21(17)26)30(28,29)25-12-10-24(11-13-25)19-6-4-18(23)5-7-19/h4-9,15-16H,3,10-14H2,1-2H3
Standard InChI Key: DKEHSDCAAWFLHB-UHFFFAOYSA-N
Associated Targets(Human)
Nucleotide-binding oligomerization domain-containing protein 1 1322 Activities
TNF-alpha 1897 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nucleotide-binding oligomerization domain-containing protein 2 1613 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK-293T 167025 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 447.99 | Molecular Weight (Monoisotopic): 447.1383 | AlogP: 3.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.73 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.72 | Np Likeness Score: -1.91 |
References
| 1. PubChem BioAssay data set, |
| 2. Khan PM, Correa RG, Divlianska DB, Peddibhotla S, Sessions EH, Magnuson G, Brown B, Suyama E, Yuan H, Mangravita-Novo A, Vicchiarelli M, Su Y, Vasile S, Smith LH, Diaz PW, Reed JC, Roth GP.. (2011) Identification of Inhibitors of NOD1-Induced Nuclear Factor-κB Activation., 2 (10): [PMID:22003428] [10.1021/ml200158b] |
| 3. Jakopin Ž.. (2014) Nucleotide-binding oligomerization domain (NOD) inhibitors: a rational approach toward inhibition of NOD signaling pathway., 57 (16): [PMID:24707857] [10.1021/jm401841p] |
Source
Source(2):