| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA384623
Max Phase: Preclinical
Molecular Formula: C27H18ClFN4O2
Molecular Weight: 484.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3[nH]2)cc1)c1ccccc1F
Standard InChI: InChI=1S/C27H18ClFN4O2/c28-21-7-3-1-5-19(21)26(34)31-18-13-14-23-24(15-18)33-25(32-23)16-9-11-17(12-10-16)30-27(35)20-6-2-4-8-22(20)29/h1-15H,(H,30,35)(H,31,34)(H,32,33)
Standard InChI Key: PGEMDJKAVJEXMB-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: 484.92 | Molecular Weight (Monoisotopic): 484.1102 | AlogP: 6.53 | #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: 6.21 | CX LogD: 6.21 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -1.71 |
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):