| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA214374
Max Phase: Preclinical
Molecular Formula: C25H23ClN4O2
Molecular Weight: 446.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2c1
Standard InChI: InChI=1S/C25H23ClN4O2/c1-25(2,3)24(32)28-17-12-13-20-21(14-17)30-22(29-20)15-8-10-16(11-9-15)27-23(31)18-6-4-5-7-19(18)26/h4-14H,1-3H3,(H,27,31)(H,28,32)(H,29,30)
Standard InChI Key: WPWODYUMTXQMLE-UHFFFAOYSA-N
Associated Targets(Human)
Photoreceptor-specific nuclear receptor 502 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: 446.94 | Molecular Weight (Monoisotopic): 446.1510 | AlogP: 6.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 5.16 | CX LogP: 6.02 | CX LogD: 6.02 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -1.67 |
References
| 1. Wolkenberg SE, Zhao Z, Kapitskaya M, Webber AL, Petrukhin K, Tang YS, Dean DC, Hartman GD, Lindsley CW.. (2006) Identification of potent agonists of photoreceptor-specific nuclear receptor (NR2E3) and preparation of a radioligand., 16 (19): [PMID:16879962] [10.1016/j.bmcl.2006.07.056] |
Source
Source(1):