| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3321853
Max Phase: Preclinical
Molecular Formula: C27H28N4O2
Molecular Weight: 440.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(NC(=O)Cn2c(CCNC(=O)c3ccccc3)nc3ccccc32)c1
Standard InChI: InChI=1S/C27H28N4O2/c1-19(2)21-11-8-12-22(17-21)29-26(32)18-31-24-14-7-6-13-23(24)30-25(31)15-16-28-27(33)20-9-4-3-5-10-20/h3-14,17,19H,15-16,18H2,1-2H3,(H,28,33)(H,29,32)
Standard InChI Key: LZBOJGGSPYCUKN-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: 440.55 | Molecular Weight (Monoisotopic): 440.2212 | AlogP: 4.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 5.12 | CX LogP: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.79 |
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):