| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA386447
Max Phase: Preclinical
Molecular Formula: C20H12Cl3N3O2
Molecular Weight: 432.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2[nH]c(-c3cc(Cl)cc(Cl)c3O)nc2c1)c1ccccc1Cl
Standard InChI: InChI=1S/C20H12Cl3N3O2/c21-10-7-13(18(27)15(23)8-10)19-25-16-6-5-11(9-17(16)26-19)24-20(28)12-3-1-2-4-14(12)22/h1-9,27H,(H,24,28)(H,25,26)
Standard InChI Key: CVOZHNOLAFROBK-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: 432.69 | Molecular Weight (Monoisotopic): 430.9995 | AlogP: 6.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.71 | CX Basic pKa: 4.75 | CX LogP: 5.76 | CX LogD: 5.10 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -1.48 |
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):