ID: ALA3309802
Chembl Id: CHEMBL3309802
PubChem CID: 4738338
Max Phase: Preclinical
Molecular Formula: C16H16N2
Molecular Weight: 236.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C2CC(c3ccccc3)=NN2)cc1
Standard InChI: InChI=1S/C16H16N2/c1-12-7-9-14(10-8-12)16-11-15(17-18-16)13-5-3-2-4-6-13/h2-10,16,18H,11H2,1H3
Standard InChI Key: OMMURCVOAGXNFK-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: 236.32 | Molecular Weight (Monoisotopic): 236.1313 | AlogP: 3.43 | #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: 3.97 | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.85 | 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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