| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2137785
Max Phase: Preclinical
Molecular Formula: C21H16N2
Molecular Weight: 296.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2cc(-c3ccccc3)n(-c3ccccc3)n2)cc1
Standard InChI: InChI=1S/C21H16N2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)23(22-20)19-14-8-3-9-15-19/h1-16H
Standard InChI Key: YQDSXDPQYUXRDP-UHFFFAOYSA-N
Associated Targets(non-human)
Botulinum neurotoxin type A 238 Activities
Botulinum neurotoxin type F 132 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Anthrax lethal factor 7585 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cathepsin B 109 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cathepsin H 102 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 296.37 | Molecular Weight (Monoisotopic): 296.1313 | AlogP: 5.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.54 | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -1.11 |
References
| 1. PubChem BioAssay data set, |
| 2. 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
Source(2):