ID: ALA3309800
Chembl Id: CHEMBL3309800
PubChem CID: 43147995
Max Phase: Preclinical
Molecular Formula: C15H13BrN2
Molecular Weight: 301.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Brc1ccc(C2CC(c3ccccc3)=NN2)cc1
Standard InChI: InChI=1S/C15H13BrN2/c16-13-8-6-12(7-9-13)15-10-14(17-18-15)11-4-2-1-3-5-11/h1-9,15,18H,10H2
Standard InChI Key: WKFDONFQSHBPJL-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: 301.19 | Molecular Weight (Monoisotopic): 300.0262 | AlogP: 3.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 24.39 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.08 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.89 | 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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