ID: ALA3309798
Chembl Id: CHEMBL3309798
PubChem CID: 2829370
Max Phase: Preclinical
Molecular Formula: C17H15N3O3
Molecular Weight: 309.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C17H15N3O3/c1-12(21)19-17(14-7-9-15(10-8-14)20(22)23)11-16(18-19)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3
Standard InChI Key: HVJANKODBPSMRO-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 |
|---|
| Molecular Weight: 309.33 | Molecular Weight (Monoisotopic): 309.1113 | AlogP: 3.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.83 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -1.46 |
| 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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