| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA384066
Max Phase: Preclinical
Molecular Formula: C23H15ClFN5O
Molecular Weight: 431.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2[nH]c(-c3cnn(-c4ccc(F)cc4)c3)nc2c1)c1ccccc1Cl
Standard InChI: InChI=1S/C23H15ClFN5O/c24-19-4-2-1-3-18(19)23(31)27-16-7-10-20-21(11-16)29-22(28-20)14-12-26-30(13-14)17-8-5-15(25)6-9-17/h1-13H,(H,27,31)(H,28,29)
Standard InChI Key: PEUHOGMONYOJND-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: 431.86 | Molecular Weight (Monoisotopic): 431.0949 | AlogP: 5.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.99 | CX Basic pKa: 4.71 | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -2.44 |
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):