| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3321856
Max Phase: Preclinical
Molecular Formula: C31H28N4O2
Molecular Weight: 488.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c(CCNC(=O)c2ccc3ccccc3c2)nc2ccccc21)Nc1ccc2c(c1)CCC2
Standard InChI: InChI=1S/C31H28N4O2/c36-30(33-26-15-14-22-8-5-9-24(22)19-26)20-35-28-11-4-3-10-27(28)34-29(35)16-17-32-31(37)25-13-12-21-6-1-2-7-23(21)18-25/h1-4,6-7,10-15,18-19H,5,8-9,16-17,20H2,(H,32,37)(H,33,36)
Standard InChI Key: SPSLYJLPZGXGHU-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: 488.59 | Molecular Weight (Monoisotopic): 488.2212 | AlogP: 5.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.58 | CX Basic pKa: 5.12 | CX LogP: 5.50 | CX LogD: 5.50 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: -1.68 |
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):