| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093255
Max Phase: Preclinical
Molecular Formula: C18H13N3O3S2
Molecular Weight: 383.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccccc23)cc1
Standard InChI: InChI=1S/C18H13N3O3S2/c1-24-11-8-6-10(7-9-11)19-17(23)14-15-20-16(22)12-4-2-3-5-13(12)21(15)18(25)26-14/h2-9H,1H3,(H,19,23)(H,20,22)
Standard InChI Key: IQVGBCAPSPLGIY-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: Unknown | 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: 383.45 | Molecular Weight (Monoisotopic): 383.0398 | AlogP: 3.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.41 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.31 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -1.47 |
References
| 1. Liang X, Sun C, Li C, Yu H, Wei X, Liu X, Bao W, Shi Y, Sun X, Khamrakulov M, Yang C, Liu H.. (2021) Identification of Novel Fused Heteroaromatics-Based MALT1 Inhibitors by High-Throughput Screening to Treat B Cell Lymphoma., 64 (13.0): [PMID:34181850] [10.1021/acs.jmedchem.1c00466] |
Source
Source(1):