| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4291752
Max Phase: Preclinical
Molecular Formula: C20H12Cl2N2O
Molecular Weight: 367.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1Cl)c1ncc2cccn2c1-c1cccc(Cl)c1
Standard InChI: InChI=1S/C20H12Cl2N2O/c21-14-6-3-5-13(11-14)19-18(23-12-15-7-4-10-24(15)19)20(25)16-8-1-2-9-17(16)22/h1-12H
Standard InChI Key: XWXMRLQEWRBKJN-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor ROR-beta 600 Activities
Nuclear receptor ROR-gamma 8495 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 367.24 | Molecular Weight (Monoisotopic): 366.0327 | AlogP: 5.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -1.48 |
References
| 1. Doebelin C, Patouret R, Garcia-Ordonez RD, Chang MR, Dharmarajan V, Novick S, Ciesla A, Campbell S, Solt LA, Griffin PR, Kamenecka TM.. (2018) Identification of potent RORβ modulators: Scaffold variation., 28 (19): [PMID:30143422] [10.1016/j.bmcl.2018.08.017] |
Source
Source(1):