ID: ALA4211789
Chembl Id: CHEMBL4211789
PubChem CID: 145964137
Max Phase: Preclinical
Molecular Formula: C20H25NO2
Molecular Weight: 311.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(CCNC(=O)Cc2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C20H25NO2/c1-20(2,3)17-8-4-15(5-9-17)12-13-21-19(23)14-16-6-10-18(22)11-7-16/h4-11,22H,12-14H2,1-3H3,(H,21,23)
Standard InChI Key: CRSYYRYKHDMABU-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 311.43 | Molecular Weight (Monoisotopic): 311.1885 | AlogP: 3.59 | #Rotatable Bonds: 5 |
| 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: 9.50 | CX Basic pKa: ┄ | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -0.66 |
| 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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