ID: ALA332286
Chembl Id: CHEMBL332286
Cas Number: 89144-76-3
PubChem CID: 13164458
Max Phase: Preclinical
Molecular Formula: C17H15ClN2O
Molecular Weight: 298.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C17H15ClN2O/c1-12(21)20-17(14-7-9-15(18)10-8-14)11-16(19-20)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3
Standard InChI Key: JUYQSSPUXQWNFW-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 |
|---|
| 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 |
|---|
| 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 |
|---|
| 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 |
|---|
| 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: 298.77 | Molecular Weight (Monoisotopic): 298.0873 | AlogP: 4.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.92 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -1.38 |
| 1. Manna F, Chimenti F, Bolasco A, Secci D, Bizzarri B, Befani O, Turini P, Mondovi B, Alcaro S, Tafi A.. (2002) Inhibition of amine oxidases activity by 1-acetyl-3,5-diphenyl-4,5-dihydro-(1H)-pyrazole derivatives., 12 (24): [PMID:12443791] [10.1016/s0960-894x(02)00699-6] |
| 2. Lv PC, Sun J, Luo Y, Yang Y, Zhu HL.. (2010) Design, synthesis, and structure-activity relationships of pyrazole derivatives as potential FabH inhibitors., 20 (15): [PMID:20594840] [10.1016/j.bmcl.2010.05.105] |
| 3. 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):
