| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2144962
Max Phase: Preclinical
Molecular Formula: C14H16ClN3O2
Molecular Weight: 293.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n1cncn1
Standard InChI: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3/t13-/m0/s1
Standard InChI Key: WURBVZBTWMNKQT-ZDUSSCGKSA-N
Associated Targets(non-human)
Nuclear receptor subfamily 1 group I member 2 641 Activities
Molecule Features
| Natural Product: Yes | 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: 293.75 | Molecular Weight (Monoisotopic): 293.0931 | AlogP: 3.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.93 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -0.82 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):