ID: ALA177088
Chembl Id: CHEMBL177088
PubChem CID: 25054514
Max Phase: Preclinical
Molecular Formula: C17H18O3
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1(CC)CCC2=C(O1)c1ccccc1C(=O)C2=O
Standard InChI: InChI=1S/C17H18O3/c1-3-17(4-2)10-9-13-15(19)14(18)11-7-5-6-8-12(11)16(13)20-17/h5-8H,3-4,9-10H2,1-2H3
Standard InChI Key: VJRLVVXPAGBENE-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 270.33 | Molecular Weight (Monoisotopic): 270.1256 | AlogP: 3.53 | #Rotatable Bonds: 2 |
| 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: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: 1.21 |
| 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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