| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161307
Max Phase: Preclinical
Molecular Formula: C27H40N6O12S
Molecular Weight: 672.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(S)[C@@H](N)CCC(=O)ON)C(=O)N[C@@H](CO)C(=O)O
Standard InChI: InChI=1S/C27H40N6O12S/c1-13(35)21(25(41)32-18(12-34)27(43)44)33-23(39)16(8-9-19(36)37)30-24(40)17(11-14-5-3-2-4-6-14)31-26(42)22(46)15(28)7-10-20(38)45-29/h2-6,13,15-18,21-22,34-35,46H,7-12,28-29H2,1H3,(H,30,40)(H,31,42)(H,32,41)(H,33,39)(H,36,37)(H,43,44)/t13-,15+,16+,17-,18+,21+,22?/m1/s1
Standard InChI Key: KQPRDWTVLLCUBQ-GPCBFQPRSA-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: 672.71 | Molecular Weight (Monoisotopic): 672.2425 | AlogP: -3.69 | #Rotatable Bonds: 20 |
| Polar Surface Area: 309.80 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.41 | CX Basic pKa: 9.56 | CX LogP: -6.14 | CX LogD: -8.99 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.05 | Np Likeness Score: 0.41 |
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):