ID: ALA5276726
Chembl Id: CHEMBL5276726
Max Phase: Preclinical
Molecular Formula: C20H33NO2
Molecular Weight: 319.49
Associated Items:
Canonical SMILES: CCCCCNC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
Standard InChI: InChI=1S/C20H33NO2/c1-8-9-10-11-21-18(23)15-12-14(19(2,3)4)13-16(17(15)22)20(5,6)7/h12-13,22H,8-11H2,1-7H3,(H,21,23)
Standard InChI Key: JLKHAOFAPVVKHI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 319.49 | Molecular Weight (Monoisotopic): 319.2511 | AlogP: 4.91 | #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: 9.08 | CX Basic pKa: ┄ | CX LogP: 6.25 | CX LogD: 6.24 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.48 |
| 1. Lang A, Isigkeit L, Schubert-Zsilavecz M, Merk D.. (2021) The Medicinal Chemistry and Therapeutic Potential of LRH-1 Modulators., 64 (23.0): [PMID:34839661] [10.1021/acs.jmedchem.1c01663] |
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