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ID: ALA3632806
Max Phase: Preclinical
Molecular Formula: C16H13NO3
Molecular Weight: 267.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC2=C(O1)c1ccc(C#N)cc1C(=O)C2=O
Standard InChI: InChI=1S/C16H13NO3/c1-16(2)6-5-11-13(18)14(19)12-7-9(8-17)3-4-10(12)15(11)20-16/h3-4,7H,5-6H2,1-2H3
Standard InChI Key: PFKWJUILNGXIOS-UHFFFAOYSA-N
Associated Targets(Human)
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 705 Activities
HuT78 515 Activities
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A549 127892 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 267.28 | Molecular Weight (Monoisotopic): 267.0895 | AlogP: 2.62 | #Rotatable Bonds: 0 |
| Polar Surface Area: 67.16 | 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: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: 0.89 |
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):