| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129879
Max Phase: Preclinical
Molecular Formula: C19H18Cl2N4O3
Molecular Weight: 421.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(C)=O)cc2)n1
Standard InChI: InChI=1S/C19H18Cl2N4O3/c1-12(26)22-14-4-6-15(7-5-14)25-18(13-3-8-16(20)17(21)11-13)23-19(24-25)28-10-9-27-2/h3-8,11H,9-10H2,1-2H3,(H,22,26)
Standard InChI Key: LOJPNVSBNGEEHN-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: 421.28 | Molecular Weight (Monoisotopic): 420.0756 | AlogP: 4.22 | #Rotatable Bonds: 7 |
| 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: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -1.79 |
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):