ID: ALA108485
Chembl Id: CHEMBL108485
PubChem CID: 44338667
Max Phase: Preclinical
Molecular Formula: C16H19NO4
Molecular Weight: 289.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(NC(=O)C2CC(C)(C)C3OC3C2=O)cc1
Standard InChI: InChI=1S/C16H19NO4/c1-16(2)8-11(12(18)13-14(16)21-13)15(19)17-9-4-6-10(20-3)7-5-9/h4-7,11,13-14H,8H2,1-3H3,(H,17,19)
Standard InChI Key: IJCAZDZEXZMNQX-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: 289.33 | Molecular Weight (Monoisotopic): 289.1314 | AlogP: 2.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.06 | CX Basic pKa: ┄ | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: 0.16 |
| 1. Michne WF, Schroeder JD, Bailey TR, Neumann HC, Cooke D, Young DC, Hughes JV, Kingsley SD, Ryan KA, Putz HS.. (1995) Keto/enol epoxy steroids as HIV-1 Tat inhibitors: structure-activity relationships and pharmacophore localization., 38 (17): [PMID:7650672] [10.1021/jm00017a003] |
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