ID: ALA3309805
Chembl Id: CHEMBL3309805
Cas Number: 16860-56-3
PubChem CID: 11372268
Max Phase: Preclinical
Molecular Formula: C21H15BrN2
Molecular Weight: 375.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Brc1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
Standard InChI: InChI=1S/C21H15BrN2/c22-18-13-11-17(12-14-18)21-15-20(16-7-3-1-4-8-16)23-24(21)19-9-5-2-6-10-19/h1-15H
Standard InChI Key: DMLXPQUGDNOKAV-UHFFFAOYSA-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 |
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| Molecular Weight: 375.27 | Molecular Weight (Monoisotopic): 374.0419 | AlogP: 5.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.53 | CX LogP: 6.43 | CX LogD: 6.43 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -1.24 |
| 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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