| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129963
Max Phase: Preclinical
Molecular Formula: C17H17ClN4O3S
Molecular Weight: 392.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOc1nc(-c2cccs2)n(-c2ccc(NC(=O)CCl)cc2)n1
Standard InChI: InChI=1S/C17H17ClN4O3S/c1-24-8-9-25-17-20-16(14-3-2-10-26-14)22(21-17)13-6-4-12(5-7-13)19-15(23)11-18/h2-7,10H,8-9,11H2,1H3,(H,19,23)
Standard InChI Key: BSXMVSQRYNARHI-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: 392.87 | Molecular Weight (Monoisotopic): 392.0710 | AlogP: 3.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -2.20 |
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):