ID: ALA458595
Chembl Id: CHEMBL458595
PubChem CID: 3724357
Max Phase: Preclinical
Molecular Formula: C13H18N2O
Molecular Weight: 218.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)NC2CCC2)cc1C
Standard InChI: InChI=1S/C13H18N2O/c1-9-6-7-12(8-10(9)2)15-13(16)14-11-4-3-5-11/h6-8,11H,3-5H2,1-2H3,(H2,14,15,16)
Standard InChI Key: KSGBSMOJOHDKAS-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 218.30 | Molecular Weight (Monoisotopic): 218.1419 | AlogP: 2.98 | #Rotatable Bonds: 2 |
| 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: 13.95 | CX Basic pKa: ┄ | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.79 | Np Likeness Score: -1.87 |
| 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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