ID: ALA4217033
Chembl Id: CHEMBL4217033
PubChem CID: 145972148
Max Phase: Preclinical
Molecular Formula: C19H22ClNO2
Molecular Weight: 331.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2Cl)cc1
Standard InChI: InChI=1S/C19H22ClNO2/c1-19(2,3)14-6-4-13(5-7-14)10-11-21-18(23)16-9-8-15(22)12-17(16)20/h4-9,12,22H,10-11H2,1-3H3,(H,21,23)
Standard InChI Key: VVIHTYJJYKPKNU-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: 331.84 | Molecular Weight (Monoisotopic): 331.1339 | AlogP: 4.32 | #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: 7.86 | CX Basic pKa: ┄ | CX LogP: 4.91 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -0.96 |
| 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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