| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161298
Max Phase: Preclinical
Molecular Formula: C15H21N3O5S
Molecular Weight: 355.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NOC(=O)CC[C@H](N)C(S)C(=O)N[C@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C15H21N3O5S/c16-10(6-7-12(19)23-17)13(24)14(20)18-11(15(21)22)8-9-4-2-1-3-5-9/h1-5,10-11,13,24H,6-8,16-17H2,(H,18,20)(H,21,22)/t10-,11+,13?/m0/s1
Standard InChI Key: XLAPBTNYCQVQPJ-VUDPYIQVSA-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: 355.42 | Molecular Weight (Monoisotopic): 355.1202 | AlogP: -0.38 | #Rotatable Bonds: 9 |
| Polar Surface Area: 144.74 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.81 | CX Basic pKa: 9.56 | CX LogP: -2.04 | CX LogD: -2.09 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.30 | Np Likeness Score: 0.18 |
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):