| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3321854
Max Phase: Preclinical
Molecular Formula: C28H24N4O2
Molecular Weight: 448.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2ccccc2c1
Standard InChI: InChI=1S/C28H24N4O2/c33-27(30-23-15-14-20-8-4-5-11-22(20)18-23)19-32-25-13-7-6-12-24(25)31-26(32)16-17-29-28(34)21-9-2-1-3-10-21/h1-15,18H,16-17,19H2,(H,29,34)(H,30,33)
Standard InChI Key: YLBANGJMLFRXPC-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: 448.53 | Molecular Weight (Monoisotopic): 448.1899 | AlogP: 4.80 | #Rotatable Bonds: 7 |
| 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: 13.19 | CX Basic pKa: 5.12 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.70 |
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):