| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA212336
Max Phase: Preclinical
Molecular Formula: C24H18ClFN4O2
Molecular Weight: 448.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-c2nc3cc(NC(=O)[C@@H]4C[C@H]4F)ccc3[nH]2)cc1)c1ccccc1Cl
Standard InChI: InChI=1S/C24H18ClFN4O2/c25-18-4-2-1-3-16(18)23(31)27-14-7-5-13(6-8-14)22-29-20-10-9-15(11-21(20)30-22)28-24(32)17-12-19(17)26/h1-11,17,19H,12H2,(H,27,31)(H,28,32)(H,29,30)/t17-,19-/m1/s1
Standard InChI Key: HRROEMZOJHVNNJ-IEBWSBKVSA-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: 448.89 | Molecular Weight (Monoisotopic): 448.1102 | AlogP: 5.43 | #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: 11.55 | CX Basic pKa: 5.16 | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -1.64 |
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):