| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3634997
Max Phase: Preclinical
Molecular Formula: C16H18N2O3
Molecular Weight: 286.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=C(NCCN2CCOCC2)c2ccccc2C1=O
Standard InChI: InChI=1S/C16H18N2O3/c19-15-11-14(12-3-1-2-4-13(12)16(15)20)17-5-6-18-7-9-21-10-8-18/h1-4,11,17H,5-10H2
Standard InChI Key: KBZOUEQLIRPDTH-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: 286.33 | Molecular Weight (Monoisotopic): 286.1317 | AlogP: 0.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.06 | CX LogP: 1.05 | CX LogD: 1.05 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -0.41 |
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):