| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3770406
Max Phase: Preclinical
Molecular Formula: C15H16N2O5
Molecular Weight: 304.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C15H16N2O5/c1-3-10(4-2)14(19)11(8-16)5-9-6-12(17(21)22)15(20)13(18)7-9/h5-7,10,18,20H,3-4H2,1-2H3/b11-5+
Standard InChI Key: HERFVBIZLLFZOL-VZUCSPMQSA-N
Associated Targets(non-human)
Catechol O-methyltransferase 651 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: 304.30 | Molecular Weight (Monoisotopic): 304.1059 | AlogP: 2.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.46 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.72 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 2.22 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.27 | Np Likeness Score: -0.31 |
References
| 1. Zhang H, Tong R, Bai L, Shi J, Ouyang L.. (2016) Emerging targets and new small molecule therapies in Parkinson's disease treatment., 24 (7): [PMID:26935940] [10.1016/j.bmc.2016.02.030] |
Source
Source(1):