ID: ALA3309617
Chembl Id: CHEMBL3309617
PubChem CID: 13164456
Max Phase: Preclinical
Molecular Formula: C21H17ClN2
Molecular Weight: 332.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C21H17ClN2/c22-19-14-11-17(12-15-19)13-16-21(18-7-3-1-4-8-18)24-23-20-9-5-2-6-10-20/h1-16,23H/b16-13+,24-21+
Standard InChI Key: FJYFKCCBDUBEFH-BYGMZDCSSA-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: 332.83 | Molecular Weight (Monoisotopic): 332.1080 | AlogP: 5.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 24.39 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.06 | CX LogP: 6.61 | CX LogD: 6.61 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -0.75 |
| 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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