| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144274
Max Phase: Preclinical
Molecular Formula: C31H35N7O6S2
Molecular Weight: 665.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](c1cccc(S(N)(=O)=O)c1)[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/C31H35N7O6S2/c32-27(21-7-4-8-24(14-21)46(33,43)44)28(45)31(42)38-25(13-19-9-11-23(39)12-10-19)30(41)37-26(15-22-17-34-18-36-22)29(40)35-16-20-5-2-1-3-6-20/h1-12,14,17-18,25-28,39,45H,13,15-16,32H2,(H,34,36)(H,35,40)(H,37,41)(H,38,42)(H2,33,43,44)/t25-,26-,27-,28-/m0/s1
Standard InChI Key: QCYCAMFQCNIFIN-LJWNLINESA-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: 665.80 | Molecular Weight (Monoisotopic): 665.2090 | AlogP: 0.83 | #Rotatable Bonds: 14 |
| Polar Surface Area: 222.39 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.95 | CX Basic pKa: 7.50 | CX LogP: 0.63 | CX LogD: 0.39 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.09 | Np Likeness Score: -0.52 |
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):