ID: ALA446359
Chembl Id: CHEMBL446359
PubChem CID: 44386053
Max Phase: Preclinical
Molecular Formula: C16H16O3
Molecular Weight: 256.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2c(c1)C(=O)C(=O)C1=C2OC(C)(C)CC1
Standard InChI: InChI=1S/C16H16O3/c1-9-4-5-10-12(8-9)14(18)13(17)11-6-7-16(2,3)19-15(10)11/h4-5,8H,6-7H2,1-3H3
Standard InChI Key: PEZOLUMHKRCZBN-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: 256.30 | Molecular Weight (Monoisotopic): 256.1099 | AlogP: 3.06 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: 1.36 |
| 1. Schaffner-Sabba K, Schmidt-Ruppin KH, Wehrli W, Schuerch AR, Wasley JW.. (1984) beta-Lapachone: synthesis of derivatives and activities in tumor models., 27 (8): [PMID:6205152] [10.1021/jm00374a010] |
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