| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA215363
Max Phase: Preclinical
Molecular Formula: C21H14ClN3O3
Molecular Weight: 391.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2[nH]c(-c3ccc4c(c3)OCO4)nc2c1)c1ccccc1Cl
Standard InChI: InChI=1S/C21H14ClN3O3/c22-15-4-2-1-3-14(15)21(26)23-13-6-7-16-17(10-13)25-20(24-16)12-5-8-18-19(9-12)28-11-27-18/h1-10H,11H2,(H,23,26)(H,24,25)
Standard InChI Key: PJVQVFHLQKKXOY-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: 391.81 | Molecular Weight (Monoisotopic): 391.0724 | AlogP: 4.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.53 | CX Basic pKa: 5.12 | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.50 |
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):