| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5090415
Max Phase: Preclinical
Molecular Formula: C20H18N2O3
Molecular Weight: 334.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=CC3ON=C(c4ccccc4)C3C(=O)N2C)cc1
Standard InChI: InChI=1S/C20H18N2O3/c1-22-16(13-8-10-15(24-2)11-9-13)12-17-18(20(22)23)19(21-25-17)14-6-4-3-5-7-14/h3-12,17-18H,1-2H3
Standard InChI Key: FVPMPUUOFPPKQC-UHFFFAOYSA-N
Associated Targets(Human)
SK-N-BE(2) 28 Activities
HEK-293T 167025 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nuclear receptor subfamily 4 group A member 2 460 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
PC-12 7051 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 334.38 | Molecular Weight (Monoisotopic): 334.1317 | AlogP: 2.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.76 | CX Basic pKa: 2.59 | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.15 |
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):