ID: ALA367866
Chembl Id: CHEMBL367866
PubChem CID: 25054515
Max Phase: Preclinical
Molecular Formula: C18H18O3
Molecular Weight: 282.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(=O)c2ccccc2C2=C1CCC1(CCCCC1)O2
Standard InChI: InChI=1S/C18H18O3/c19-15-12-6-2-3-7-13(12)17-14(16(15)20)8-11-18(21-17)9-4-1-5-10-18/h2-3,6-7H,1,4-5,8-11H2
Standard InChI Key: PWXKORUKODHKFT-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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| 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: 282.34 | Molecular Weight (Monoisotopic): 282.1256 | AlogP: 3.68 | #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: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: 0.95 |
| 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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