ID: ALA3585696
Chembl Id: CHEMBL3585696
PubChem CID: 122179795
Max Phase: Preclinical
Molecular Formula: C18H19N3O
Molecular Weight: 293.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1ccc(Cn2cc(-c3ccccc3O)nn2)cc1
Standard InChI: InChI=1S/C18H19N3O/c1-13(2)15-9-7-14(8-10-15)11-21-12-17(19-20-21)16-5-3-4-6-18(16)22/h3-10,12-13,22H,11H2,1-2H3
Standard InChI Key: LVWMPLSOMVDCRM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 293.37 | Molecular Weight (Monoisotopic): 293.1528 | AlogP: 3.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.90 | CX Basic pKa: ┄ | CX LogP: 4.72 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.13 |
| 1. Xu S, Mao L, Ding P, Zhuang X, Zhou Y, Yu L, Liu Y, Nie T, Xu T, Xu Y, Liu J, Smaill J, Ren X, Wu D, Ding K.. (2015) 1-Benzyl-4-phenyl-1H-1,2,3-triazoles improve the transcriptional functions of estrogen-related receptor γ and promote the browning of white adipose., 23 (13): [PMID:25910584] [10.1016/j.bmc.2015.03.082] |
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