| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4166706
Max Phase: Preclinical
Molecular Formula: C12H15N3O3S
Molecular Weight: 281.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(CCC(=O)O)=N/NC(N)=S)cc1
Standard InChI: InChI=1S/C12H15N3O3S/c1-18-9-4-2-8(3-5-9)10(6-7-11(16)17)14-15-12(13)19/h2-5H,6-7H2,1H3,(H,16,17)(H3,13,15,19)/b14-10+
Standard InChI Key: APWBGQBRSZQWNH-GXDHUFHOSA-N
Associated Targets(non-human)
Snake venom metalloproteinase neuwiedase 15 Activities
Snake venom 7 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 281.34 | Molecular Weight (Monoisotopic): 281.0834 | AlogP: 1.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.94 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.10 | CX Basic pKa: 1.99 | CX LogP: 1.18 | CX LogD: -1.93 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.41 | Np Likeness Score: -1.00 |
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):