ID: ALA3309795
Chembl Id: CHEMBL3309795
PubChem CID: 35213248
Max Phase: Preclinical
Molecular Formula: C22H20N2O
Molecular Weight: 328.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C22H20N2O/c1-25-21-15-12-18(13-16-21)14-17-22(19-8-4-2-5-9-19)24-23-20-10-6-3-7-11-20/h2-17,23H,1H3/b17-14+,24-22+
Standard InChI Key: HLBCOMZIQMJHOC-MVDRMJQMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 328.42 | Molecular Weight (Monoisotopic): 328.1576 | AlogP: 5.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 33.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.41 | CX LogP: 5.85 | CX LogD: 5.84 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: -0.51 |
| 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] |
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