| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161292
Max Phase: Preclinical
Molecular Formula: C27H35N7O6S2
Molecular Weight: 617.75
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)NCc1ccccc1
Standard InChI: InChI=1S/C27H35N7O6S2/c28-21(10-11-42(29,39)40)24(41)27(38)34-22(12-17-6-8-20(35)9-7-17)26(37)33-23(13-19-15-30-16-32-19)25(36)31-14-18-4-2-1-3-5-18/h1-9,15-16,21-24,35,41H,10-14,28H2,(H,30,32)(H,31,36)(H,33,37)(H,34,38)(H2,29,39,40)/t21-,22-,23-,24+/m0/s1
Standard InChI Key: SOAVLPMWJJWLGT-NEWJYFPISA-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: 617.75 | Molecular Weight (Monoisotopic): 617.2090 | AlogP: -0.51 | #Rotatable Bonds: 15 |
| Polar Surface Area: 222.39 | Molecular Species: BASE | HBA: 9 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.00 | CX Basic pKa: 9.73 | CX LogP: -1.27 | CX LogD: -1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.10 | Np Likeness Score: -0.30 |
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):