| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129292
Max Phase: Preclinical
Molecular Formula: C20H19Cl3N4O3
Molecular Weight: 469.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
Standard InChI: InChI=1S/C20H19Cl3N4O3/c1-29-9-2-10-30-20-25-19(13-3-8-16(22)17(23)11-13)27(26-20)15-6-4-14(5-7-15)24-18(28)12-21/h3-8,11H,2,9-10,12H2,1H3,(H,24,28)
Standard InChI Key: JRMVGBWAFBJVRD-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: 469.76 | Molecular Weight (Monoisotopic): 468.0523 | AlogP: 4.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.69 |
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):