ID: ALA117795
Chembl Id: CHEMBL117795
PubChem CID: 44343444
Max Phase: Preclinical
Molecular Formula: C9H19N3O3S
Molecular Weight: 249.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CC[C@@H](CS)CNC(=O)C(N)CO
Standard InChI: InChI=1S/C9H19N3O3S/c10-7(4-13)9(15)12-3-6(5-16)1-2-8(11)14/h6-7,13,16H,1-5,10H2,(H2,11,14)(H,12,15)/t6-,7?/m1/s1
Standard InChI Key: XQRHITRCZTWJTJ-ULUSZKPHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 249.34 | Molecular Weight (Monoisotopic): 249.1147 | AlogP: -1.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 118.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.16 | CX Basic pKa: 7.85 | CX LogP: -2.35 | CX LogD: -2.92 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.33 | Np Likeness Score: 0.41 |
| 1. Martin L, Cornille F, Coric P, Roques BP, Fournié-Zaluski MC.. (1998) Beta-amino-thiols inhibit the zinc metallopeptidase activity of tetanus toxin light chain., 41 (18): [PMID:9719598] [10.1021/jm981015z] |
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