| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3632808
Max Phase: Preclinical
Molecular Formula: C16H16O4
Molecular Weight: 272.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)C1=C(CCC(C)(C)O1)C(=O)C2=O
Standard InChI: InChI=1S/C16H16O4/c1-16(2)7-6-11-14(18)13(17)10-5-4-9(19-3)8-12(10)15(11)20-16/h4-5,8H,6-7H2,1-3H3
Standard InChI Key: BTJBWGKHSDVJEM-UHFFFAOYSA-N
Associated Targets(Human)
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 705 Activities
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: 272.30 | Molecular Weight (Monoisotopic): 272.1049 | AlogP: 2.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: 1.33 |
References
| 1. 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):