ID: ALA3309616
Chembl Id: CHEMBL3309616
PubChem CID: 5716958
Max Phase: Preclinical
Molecular Formula: C21H18N2
Molecular Weight: 298.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C(=C/c1ccccc1)\C(=N/Nc1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C21H18N2/c1-4-10-18(11-5-1)16-17-21(19-12-6-2-7-13-19)23-22-20-14-8-3-9-15-20/h1-17,22H/b17-16+,23-21+
Standard InChI Key: MPGPJPXYUJRNIY-ASMFZGAFSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 298.39 | Molecular Weight (Monoisotopic): 298.1470 | AlogP: 5.22 | #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: 5.63 | CX LogP: 6.01 | CX LogD: 6.00 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -0.50 |
| 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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