ID: ALA458167
Chembl Id: CHEMBL458167
PubChem CID: 3802823
Max Phase: Preclinical
Molecular Formula: C17H28N2O
Molecular Weight: 276.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCNC(=O)Nc1c(C)cccc1C(C)(C)C
Standard InChI: InChI=1S/C17H28N2O/c1-6-7-8-12-18-16(20)19-15-13(2)10-9-11-14(15)17(3,4)5/h9-11H,6-8,12H2,1-5H3,(H2,18,19,20)
Standard InChI Key: BJGVRDFACGNXBM-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: 276.42 | Molecular Weight (Monoisotopic): 276.2202 | AlogP: 4.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.75 | CX Basic pKa: ┄ | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -1.18 |
| 1. Jyrkkärinne J, Windshügel B, Rönkkö T, Tervo AJ, Küblbeck J, Lahtela-Kakkonen M, Sippl W, Poso A, Honkakoski P.. (2008) Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship., 51 (22): [PMID:18983136] [10.1021/jm800731b] |
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