| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282577
Max Phase: Preclinical
Molecular Formula: C8H18N4O2
Molecular Weight: 202.26
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H](N)CCCNC(=N)N
Standard InChI: InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m0/s1
Standard InChI Key: AKGWUHIOEVNNPC-LURJTMIESA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 202.26 | Molecular Weight (Monoisotopic): 202.1430 | AlogP: -0.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.22 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.23 | CX LogP: -0.99 | CX LogD: -3.55 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.19 | Np Likeness Score: 0.36 |
References
| 1. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source
Source(1):