| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161306
Max Phase: Preclinical
Molecular Formula: C20H28N6O7S2
Molecular Weight: 528.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CCS(N)(=O)=O)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
Standard InChI: InChI=1S/C20H28N6O7S2/c21-14(5-6-35(22,32)33)17(34)19(29)25-15(7-11-1-3-13(27)4-2-11)18(28)26-16(20(30)31)8-12-9-23-10-24-12/h1-4,9-10,14-17,27,34H,5-8,21H2,(H,23,24)(H,25,29)(H,26,28)(H,30,31)(H2,22,32,33)/t14-,15-,16-,17-/m0/s1
Standard InChI Key: KUYOUTPLMDMUJP-QAETUUGQSA-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: 528.61 | Molecular Weight (Monoisotopic): 528.1461 | AlogP: -1.74 | #Rotatable Bonds: 13 |
| Polar Surface Area: 230.59 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.49 | CX Basic pKa: 9.73 | CX LogP: -4.54 | CX LogD: -4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.14 | Np Likeness Score: -0.03 |
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):