| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3321858
Max Phase: Preclinical
Molecular Formula: C32H30N4O2
Molecular Weight: 502.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C32H30N4O2/c1-35(32(38)26-14-13-22-7-2-3-8-24(22)19-26)18-17-30-34-28-11-4-5-12-29(28)36(30)21-31(37)33-27-16-15-23-9-6-10-25(23)20-27/h2-5,7-8,11-16,19-20H,6,9-10,17-18,21H2,1H3,(H,33,37)
Standard InChI Key: YDJYOHZQRXDAIE-UHFFFAOYSA-N
Associated Targets(Human)
Nucleotide-binding oligomerization domain-containing protein 1 1322 Activities
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: 502.62 | Molecular Weight (Monoisotopic): 502.2369 | AlogP: 5.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.59 | CX Basic pKa: 5.12 | CX LogP: 5.73 | CX LogD: 5.72 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -1.72 |
References
| 1. 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(1):