ID: ALA4206963
Chembl Id: CHEMBL4206963
PubChem CID: 145975927
Max Phase: Preclinical
Molecular Formula: C20H25NO2
Molecular Weight: 311.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(O)ccc1C(=O)NCCc1ccc(C(C)(C)C)cc1
Standard InChI: InChI=1S/C20H25NO2/c1-14-13-17(22)9-10-18(14)19(23)21-12-11-15-5-7-16(8-6-15)20(2,3)4/h5-10,13,22H,11-12H2,1-4H3,(H,21,23)
Standard InChI Key: MHCDMQBNEBIWRL-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: 311.43 | Molecular Weight (Monoisotopic): 311.1885 | AlogP: 3.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.60 | CX Basic pKa: ┄ | CX LogP: 4.82 | CX LogD: 4.79 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: -0.72 |
| 1. Lin H, Doebelin C, Patouret R, Garcia-Ordonez RD, Chang MR, Dharmarajan V, Bayona CR, Cameron MD, Griffin PR, Kamenecka TM.. (2018) Design, synthesis, and evaluation of simple phenol amides as ERRγ agonists., 28 (8): [PMID:29548571] [10.1016/j.bmcl.2018.03.019] |
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