| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1240830
Max Phase: Preclinical
Molecular Formula: C16H17N3O
Molecular Weight: 267.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
Standard InChI: InChI=1S/C16H17N3O/c17-19-10-18-14-12-6-2-1-5-11(12)9-16(7-3-4-8-16)13(14)15(19)20/h1-2,5-6,10H,3-4,7-9,17H2
Standard InChI Key: VQMVFISLGPSWGO-UHFFFAOYSA-N
Associated Targets(Human)
HTT Tchem Huntingtin (19182 Activities)
HeLa (62764 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
PC-12 (7051 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
COS-7 (515 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Htt Huntingtin (8 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Drosophila melanogaster (359 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Saccharomyces cerevisiae (19171 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: 267.33 | Molecular Weight (Monoisotopic): 267.1372 | AlogP: 1.99 | #Rotatable Bonds: 0 |
| Polar Surface Area: 60.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.79 | CX LogP: 1.90 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.50 |
References
| 1. Sarkar S, Perlstein EO, Imarisio S, Pineau S, Cordenier A, Maglathlin RL, Webster JA, Lewis TA, O'Kane CJ, Schreiber SL, Rubinsztein DC.. (2007) Small molecules enhance autophagy and reduce toxicity in Huntington's disease models., 3 (6): [PMID:17486044] [10.1038/nchembio883] |
| 2. 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):