| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161294
Max Phase: Preclinical
Molecular Formula: C5H12N2OS
Molecular Weight: 148.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)CC[C@@H](N)CS
Standard InChI: InChI=1S/C5H12N2OS/c6-4(3-9)1-2-5(7)8/h4,9H,1-3,6H2,(H2,7,8)/t4-/m1/s1
Standard InChI Key: OAMVCWOFTPKCOT-SCSAIBSYSA-N
Associated Targets(non-human)
Tetanus toxin 50 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: 148.23 | Molecular Weight (Monoisotopic): 148.0670 | AlogP: -0.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.11 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 10.43 | CX LogP: -1.16 | CX LogD: -2.96 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.47 | Np Likeness Score: 0.09 |
References
| 1. Martin L, Cornille F, Turcaud S, Meudal H, Roques BP, Fournié-Zaluski MC.. (1999) Metallopeptidase inhibitors of tetanus toxin: A combinatorial approach., 42 (3): [PMID:9986722] [10.1021/jm981066w] |
Source
Source(1):