ID: ALA332030
Chembl Id: CHEMBL332030
Cas Number: 213487-90-2
PubChem CID: 2761809
Max Phase: Preclinical
Molecular Formula: C6H12N2O3
Molecular Weight: 160.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CC[C@H](N)CC(=O)O
Standard InChI: InChI=1S/C6H12N2O3/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1
Standard InChI Key: IDNSGZOFDGAHTI-BYPYZUCNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 160.17 | Molecular Weight (Monoisotopic): 160.0848 | AlogP: -0.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.41 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.86 | CX Basic pKa: 10.33 | CX LogP: -3.92 | CX LogD: -3.92 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.48 | Np Likeness Score: 0.63 |
| 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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