| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3210910
Max Phase: Preclinical
Molecular Formula: C20H24FN9O2
Molecular Weight: 441.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1c(C(=O)N/N=C/c2ccc(F)cc2)nnn1-c1nonc1N)C1CCCCC1
Standard InChI: InChI=1S/C20H24FN9O2/c1-29(15-5-3-2-4-6-15)12-16-17(24-28-30(16)19-18(22)26-32-27-19)20(31)25-23-11-13-7-9-14(21)10-8-13/h7-11,15H,2-6,12H2,1H3,(H2,22,26)(H,25,31)/b23-11+
Standard InChI Key: LGCAYVSKIHTJOU-FOKLQQMPSA-N
Associated Targets(Human)
Plectin 458 Activities
Chromobox protein homolog 1 92434 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 441.47 | Molecular Weight (Monoisotopic): 441.2037 | AlogP: 1.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 140.35 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.59 | CX Basic pKa: 7.69 | CX LogP: 2.51 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -2.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):