ID: ALA4448429
Chembl Id: CHEMBL4448429
PubChem CID: 126673332
Max Phase: Preclinical
Molecular Formula: C19H31NO2
Molecular Weight: 305.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCNC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
Standard InChI: InChI=1S/C19H31NO2/c1-8-9-10-20-17(22)14-11-13(18(2,3)4)12-15(16(14)21)19(5,6)7/h11-12,21H,8-10H2,1-7H3,(H,20,22)
Standard InChI Key: QCZOVLATZXPSFR-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: Unknown | 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: 305.46 | Molecular Weight (Monoisotopic): 305.2355 | AlogP: 4.52 | #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: 9.08 | CX Basic pKa: ┄ | CX LogP: 5.81 | CX LogD: 5.80 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -0.59 |
| 1. D'Agostino EH, Flynn AR, Cornelison JL, Mays SG, Patel A, Jui NT, Ortlund EA.. (2020) Development of a Versatile and Sensitive Direct Ligand Binding Assay for Human NR5A Nuclear Receptors., 11 (3): [PMID:32184971] [10.1021/acsmedchemlett.9b00442] |
| 2. 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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