| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3128140
Max Phase: Preclinical
Molecular Formula: C12H14N2O2
Molecular Weight: 218.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nccc2c1C(=O)OC21CCCCC1
Standard InChI: InChI=1S/C12H14N2O2/c13-10-9-8(4-7-14-10)12(16-11(9)15)5-2-1-3-6-12/h4,7H,1-3,5-6H2,(H2,13,14)
Standard InChI Key: QMVMFPHJZQCEMP-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin B 3822 Activities
Calpain 1 1269 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 218.26 | Molecular Weight (Monoisotopic): 218.1055 | AlogP: 1.99 | #Rotatable Bonds: 0 |
| Polar Surface Area: 65.21 | 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: 5.01 | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.68 | Np Likeness Score: 0.65 |
References
| 1. Hovhannisyan A, Pham TH, Bouvier D, Piroyan A, Dufau L, Qin L, Cheng Y, Melikyan G, Reboud-Ravaux M, Bouvier-Durand M.. (2014) New C(4)- and C(1)-derivatives of furo[3,4-c]pyridine-3-ones and related compounds: evidence for site-specific inhibition of the constitutive proteasome and its immunoisoform., 24 (6): [PMID:24534487] [10.1016/j.bmcl.2014.01.072] |
Source
Source(1):