| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4130105
Max Phase: Preclinical
Molecular Formula: C16H11Cl3N4O2
Molecular Weight: 397.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCl)Nc1ccc(-n2nc(O)nc2-c2ccc(Cl)c(Cl)c2)cc1
Standard InChI: InChI=1S/C16H11Cl3N4O2/c17-8-14(24)20-10-2-4-11(5-3-10)23-15(21-16(25)22-23)9-1-6-12(18)13(19)7-9/h1-7H,8H2,(H,20,24)(H,22,25)
Standard InChI Key: OJWVXXDFDKSEGH-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: 397.65 | Molecular Weight (Monoisotopic): 395.9948 | AlogP: 4.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.85 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.76 |
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):