| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3128258
Max Phase: Preclinical
Molecular Formula: C13H15NO2
Molecular Weight: 217.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nccc2c1C(=O)OC21CCCCC1
Standard InChI: InChI=1S/C13H15NO2/c1-9-11-10(5-8-14-9)13(16-12(11)15)6-3-2-4-7-13/h5,8H,2-4,6-7H2,1H3
Standard InChI Key: CXFPVKLWHUIJTR-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: 217.27 | Molecular Weight (Monoisotopic): 217.1103 | AlogP: 2.72 | #Rotatable Bonds: 0 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.12 | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: 0.50 |
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):