| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA213665
Max Phase: Preclinical
Molecular Formula: C28H21ClN4O2
Molecular Weight: 480.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1C(=O)Nc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3[nH]2)cc1
Standard InChI: InChI=1S/C28H21ClN4O2/c1-17-6-2-3-7-21(17)27(34)30-19-12-10-18(11-13-19)26-32-24-15-14-20(16-25(24)33-26)31-28(35)22-8-4-5-9-23(22)29/h2-16H,1H3,(H,30,34)(H,31,35)(H,32,33)
Standard InChI Key: OQNXRKFQEIPFTF-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: 480.96 | Molecular Weight (Monoisotopic): 480.1353 | AlogP: 6.70 | #Rotatable Bonds: 5 |
| 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: 11.54 | CX Basic pKa: 5.14 | CX LogP: 6.59 | CX LogD: 6.58 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -1.52 |
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):