| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362893
Max Phase: Preclinical
Molecular Formula: C22H31N7O2
Molecular Weight: 425.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCNc1ncnc2c1ncn2[C@H]1CN(CCc2ccccc2)C[C@@H](CO)O1
Standard InChI: InChI=1S/C22H31N7O2/c1-27(2)11-9-23-21-20-22(25-15-24-21)29(16-26-20)19-13-28(12-18(14-30)31-19)10-8-17-6-4-3-5-7-17/h3-7,15-16,18-19,30H,8-14H2,1-2H3,(H,23,24,25)/t18-,19+/m0/s1
Standard InChI Key: WCWBSFPCGODGID-RBUKOAKNSA-N
Associated Targets(Human)
TAR DNA-binding protein 43 40113 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: 425.54 | Molecular Weight (Monoisotopic): 425.2539 | AlogP: 1.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 91.57 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.68 | CX LogP: 1.52 | CX LogD: 0.11 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -0.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):