| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA214562
Max Phase: Preclinical
Molecular Formula: C30H23ClN4O2
Molecular Weight: 506.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-c2nc3cc(NC(=O)C4(c5ccccc5)CC4)ccc3[nH]2)cc1)c1ccccc1Cl
Standard InChI: InChI=1S/C30H23ClN4O2/c31-24-9-5-4-8-23(24)28(36)32-21-12-10-19(11-13-21)27-34-25-15-14-22(18-26(25)35-27)33-29(37)30(16-17-30)20-6-2-1-3-7-20/h1-15,18H,16-17H2,(H,32,36)(H,33,37)(H,34,35)
Standard InChI Key: LOHXCMOSJQRMDT-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: 506.99 | Molecular Weight (Monoisotopic): 506.1510 | AlogP: 6.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.54 | CX Basic pKa: 5.15 | CX LogP: 6.69 | CX LogD: 6.69 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.24 | 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):