ID: ALA323490
Chembl Id: CHEMBL323490
PubChem CID: 44338688
Max Phase: Preclinical
Molecular Formula: C15H17NO3
Molecular Weight: 259.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CC(C(=O)Nc2ccccc2)C(=O)C2OC21
Standard InChI: InChI=1S/C15H17NO3/c1-15(2)8-10(11(17)12-13(15)19-12)14(18)16-9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3,(H,16,18)
Standard InChI Key: YDLXMITZZSZFQS-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: 259.31 | Molecular Weight (Monoisotopic): 259.1208 | AlogP: 2.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.08 | CX Basic pKa: ┄ | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: 0.20 |
| 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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