| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3128144
Max Phase: Preclinical
Molecular Formula: C15H13ClN2O2
Molecular Weight: 288.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)OC(=O)c2c1ccnc2Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C15H13ClN2O2/c1-15(2)11-7-8-17-13(12(11)14(19)20-15)18-10-5-3-9(16)4-6-10/h3-8H,1-2H3,(H,17,18)
Standard InChI Key: HMADWLICODHMLX-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 |
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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: 288.73 | Molecular Weight (Monoisotopic): 288.0666 | AlogP: 3.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.38 | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -0.14 |
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):