| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3128150
Max Phase: Preclinical
Molecular Formula: C13H13NO2S
Molecular Weight: 247.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)OC(=O)C(C(N)=S)=C1c1ccccc1
Standard InChI: InChI=1S/C13H13NO2S/c1-13(2)10(8-6-4-3-5-7-8)9(11(14)17)12(15)16-13/h3-7H,1-2H3,(H2,14,17)
Standard InChI Key: NXULVAZHOUJIBI-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 |
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Properties
| Molecular Weight: 247.32 | Molecular Weight (Monoisotopic): 247.0667 | AlogP: 2.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.50 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: 0.34 |
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):