ID: ALA3309803
Chembl Id: CHEMBL3309803
Cas Number: 76973-46-1
PubChem CID: 12671425
Max Phase: Preclinical
Molecular Formula: C16H16N2O
Molecular Weight: 252.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C2CC(c3ccccc3)=NN2)cc1
Standard InChI: InChI=1S/C16H16N2O/c1-19-14-9-7-13(8-10-14)16-11-15(17-18-16)12-5-3-2-4-6-12/h2-10,16,18H,11H2,1H3
Standard InChI Key: ACTGVSCLEPJUOA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 252.32 | Molecular Weight (Monoisotopic): 252.1263 | AlogP: 3.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 33.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.61 | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.91 | Np Likeness Score: -0.58 |
| 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] |
Source(1):
