| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3309619
Max Phase: Preclinical
Molecular Formula: C21H17N3O2
Molecular Weight: 343.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C21H17N3O2/c25-24(26)20-14-11-17(12-15-20)13-16-21(18-7-3-1-4-8-18)23-22-19-9-5-2-6-10-19/h1-16,22H/b16-13+,23-21+
Standard InChI Key: CCSIQKBWEKKIHA-HRGKZCHQSA-N
Associated Targets(non-human)
Cathepsin B 109 Activities
Cathepsin H 102 Activities
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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: 343.39 | Molecular Weight (Monoisotopic): 343.1321 | AlogP: 5.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.96 | CX LogP: 5.95 | CX LogD: 5.94 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -0.88 |
References
| 1. Raghav N, Singh M.. (2014) SAR studies of differently functionalized chalcones based hydrazones and their cyclized derivatives as inhibitors of mammalian cathepsin B and cathepsin H., 22 (15): [PMID:24913985] [10.1016/j.bmc.2014.05.037] |
Source
Source(1):