| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3321855
Max Phase: Preclinical
Molecular Formula: C27H25ClN4O2
Molecular Weight: 472.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c(CCNC(=O)c2ccccc2)nc2cc(Cl)ccc21)Nc1ccc2c(c1)CCC2
Standard InChI: InChI=1S/C27H25ClN4O2/c28-21-10-12-24-23(16-21)31-25(13-14-29-27(34)19-5-2-1-3-6-19)32(24)17-26(33)30-22-11-9-18-7-4-8-20(18)15-22/h1-3,5-6,9-12,15-16H,4,7-8,13-14,17H2,(H,29,34)(H,30,33)
Standard InChI Key: GCYGAAKLNXIIIY-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: 472.98 | Molecular Weight (Monoisotopic): 472.1666 | AlogP: 4.79 | #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: 13.58 | CX Basic pKa: 4.90 | CX LogP: 5.12 | CX LogD: 5.11 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.98 |
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):