ID: ALA325289
Chembl Id: CHEMBL325289
PubChem CID: 10511172
Max Phase: Preclinical
Molecular Formula: C5H11N3O3
Molecular Weight: 161.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CC[C@H](N)C(=O)NO
Standard InChI: InChI=1S/C5H11N3O3/c6-3(5(10)8-11)1-2-4(7)9/h3,11H,1-2,6H2,(H2,7,9)(H,8,10)/t3-/m0/s1
Standard InChI Key: XJXXFBBYOIELSX-VKHMYHEASA-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: 161.16 | Molecular Weight (Monoisotopic): 161.0800 | AlogP: -1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.85 | CX Basic pKa: 7.74 | CX LogP: -2.88 | CX LogD: -3.16 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.28 | Np Likeness Score: 0.31 |
| 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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