| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA177685
Max Phase: Preclinical
Molecular Formula: C17H18O5
Molecular Weight: 302.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C1=C(CCC(C)(C)O1)C(=O)C2=O
Standard InChI: InChI=1S/C17H18O5/c1-17(2)6-5-9-14(18)15(19)10-7-12(20-3)13(21-4)8-11(10)16(9)22-17/h7-8H,5-6H2,1-4H3
Standard InChI Key: AHYLLBLHUFMUFC-UHFFFAOYSA-N
Associated Targets(Human)
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 705 Activities
Associated Targets(non-human)
Rauscher murine leukemia virus 38 Activities
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Mus musculus 284745 Activities
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Avian myeloblastosis virus 26 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 302.33 | Molecular Weight (Monoisotopic): 302.1154 | AlogP: 2.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: 1.34 |
References
| 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] |
| 2. Lim SM, Jeong Y, Lee S, Im H, Tae HS, Kim BG, Park HD, Park J, Hong S.. (2015) Identification of β-Lapachone Analogs as Novel MALT1 Inhibitors To Treat an Aggressive Subtype of Diffuse Large B-Cell Lymphoma., 58 (21): [PMID:26496175] [10.1021/acs.jmedchem.5b01415] |
Source
Source(1):