| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3128151
Max Phase: Preclinical
Molecular Formula: C14H17NO2
Molecular Weight: 231.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(N)C1=C(c2ccccc2)C(C)(C)OC1=O
Standard InChI: InChI=1S/C14H17NO2/c1-9(15)11-12(10-7-5-4-6-8-10)14(2,3)17-13(11)16/h4-9H,15H2,1-3H3
Standard InChI Key: FTOAQGKCJVRREJ-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: 231.29 | Molecular Weight (Monoisotopic): 231.1259 | AlogP: 2.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.32 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.78 | CX LogP: 2.17 | CX LogD: 0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: 0.69 |
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):