| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129194
Max Phase: Preclinical
Molecular Formula: C26H23Cl3N4O4
Molecular Weight: 561.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCl)Nc1ccc(-n2nc(OCCOCCOc3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1
Standard InChI: InChI=1S/C26H23Cl3N4O4/c27-17-24(34)30-19-7-9-20(10-8-19)33-25(18-6-11-22(28)23(29)16-18)31-26(32-33)37-15-13-35-12-14-36-21-4-2-1-3-5-21/h1-11,16H,12-15,17H2,(H,30,34)
Standard InChI Key: YQFVSAGACSLMHP-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: 561.85 | Molecular Weight (Monoisotopic): 560.0785 | AlogP: 5.89 | #Rotatable Bonds: 12 |
| Polar Surface Area: 87.50 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.50 | CX LogD: 6.50 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: -1.62 |
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):