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ID: ALA5086921
Max Phase: Preclinical
Molecular Formula: C14H9FN2O2
Molecular Weight: 256.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2nc(-c3ccc(F)cc3)[nH]c2c1
Standard InChI: InChI=1S/C14H9FN2O2/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(18)19)7-12(11)17-13/h1-7H,(H,16,17)(H,18,19)
Standard InChI Key: YLECAKVNZMDMNS-UHFFFAOYSA-N
Associated Targets(Human)
SK-N-BE(2) 28 Activities
Nuclear receptor subfamily 4 group A member 2 460 Activities
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HEK-293T 167025 Activities
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Associated Targets(non-human)
PC-12 7051 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 256.24 | Molecular Weight (Monoisotopic): 256.0648 | AlogP: 3.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.98 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.98 | CX Basic pKa: 5.35 | CX LogP: 1.66 | CX LogD: -0.10 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -1.25 |
References
| 1. Munoz-Tello P, Lin H, Khan P, de Vera IMS, Kamenecka TM, Kojetin DJ.. (2020) Assessment of NR4A Ligands That Directly Bind and Modulate the Orphan Nuclear Receptor Nurr1., 63 (24.0): [PMID:33289551] [10.1021/acs.jmedchem.0c00894] |
Source
Source(1):