| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4176935
Max Phase: Preclinical
Molecular Formula: C9H11N3O3
Molecular Weight: 209.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/NC(N)=O)c(O)c1
Standard InChI: InChI=1S/C9H11N3O3/c1-15-7-3-2-6(8(13)4-7)5-11-12-9(10)14/h2-5,13H,1H3,(H3,10,12,14)/b11-5+
Standard InChI Key: PQELBXNHKSPBNU-VZUCSPMQSA-N
Associated Targets(non-human)
Snake venom metalloproteinase neuwiedase 15 Activities
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: 209.21 | Molecular Weight (Monoisotopic): 209.0800 | AlogP: 0.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.67 | CX Basic pKa: 0.93 | CX LogP: 0.31 | CX LogD: 0.29 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.50 | Np Likeness Score: -1.05 |
References
| 1. Ferreira FB, Pereira TM, Souza DLN, Lopes DS, Freitas V, Ávila VMR, Kümmerle AE, Sant'Anna CMR.. (2017) Structure-Based Discovery of Thiosemicarbazone Metalloproteinase Inhibitors for Hemorrhage Treatment in Snakebites., 8 (11): [PMID:29152044] [10.1021/acsmedchemlett.7b00186] |
Source
Source(1):