| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4165236
Max Phase: Preclinical
Molecular Formula: C9H9N3O3
Molecular Weight: 207.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)N/N=C/c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C9H9N3O3/c10-9(15)12-11-5-6-1-3-7(4-2-6)8(13)14/h1-5H,(H,13,14)(H3,10,12,15)/b11-5+
Standard InChI Key: FZDOIQHRPXVBAV-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: 207.19 | Molecular Weight (Monoisotopic): 207.0644 | AlogP: 0.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.78 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.96 | CX Basic pKa: 1.01 | CX LogP: 0.43 | CX LogD: -2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.49 | Np Likeness Score: -1.35 |
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):