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ID: ALA3309807
Max Phase: Preclinical
Molecular Formula: C22H18N2O
Molecular Weight: 326.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
Standard InChI: InChI=1S/C22H18N2O/c1-25-20-14-12-18(13-15-20)22-16-21(17-8-4-2-5-9-17)23-24(22)19-10-6-3-7-11-19/h2-16H,1H3
Standard InChI Key: YTXHHPOUUVVWGT-UHFFFAOYSA-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: 326.40 | Molecular Weight (Monoisotopic): 326.1419 | AlogP: 5.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.57 | CX LogP: 5.50 | CX LogD: 5.50 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.09 |
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):