| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129322
Max Phase: Preclinical
Molecular Formula: C19H17Cl3N4O2S
Molecular Weight: 471.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
Standard InChI: InChI=1S/C19H17Cl3N4O2S/c1-29-9-8-28-19-24-18(12-2-7-15(21)16(22)10-12)26(25-19)14-5-3-13(4-6-14)23-17(27)11-20/h2-7,10H,8-9,11H2,1H3,(H,23,27)
Standard InChI Key: RJQYVOBTASRANG-UHFFFAOYSA-N
Associated Targets(Human)
Toledo 130 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: 471.80 | Molecular Weight (Monoisotopic): 470.0138 | AlogP: 5.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.69 | CX LogD: 5.69 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -1.93 |
References
| 1. Wu G, Wang H, Zhou W, Zeng B, Mo W, Zhu K, Liu R, Zhou J, Chen C, Chen H.. (2018) Synthesis and structure-activity relationship studies of MI-2 analogues as MALT1 inhibitors., 26 (12): [PMID:29751989] [10.1016/j.bmc.2018.04.059] |
Source
Source(1):