| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093736
Max Phase: Preclinical
Molecular Formula: C18H12ClN3O3S2
Molecular Weight: 417.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(Cl)ccc12
Standard InChI: InChI=1S/C18H12ClN3O3S2/c1-25-13-5-3-2-4-11(13)20-17(24)14-15-21-16(23)10-8-9(19)6-7-12(10)22(15)18(26)27-14/h2-8H,1H3,(H,20,24)(H,21,23)
Standard InChI Key: WDFOTGGULADMHY-UHFFFAOYSA-N
Associated Targets(Human)
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 705 Activities
TMD8 415 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
OCI-Ly1 107 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 417.90 | Molecular Weight (Monoisotopic): 417.0009 | AlogP: 4.49 | #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: 9.36 | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -1.68 |
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):