ID: ALA413567
Chembl Id: CHEMBL413567
Max Phase: Preclinical
Molecular Formula: C6H12NO4P
Molecular Weight: 193.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=C\P(=O)(O)C(C)N)C(=O)O
Standard InChI: InChI=1S/C6H12NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h3,5H,7H2,1-2H3,(H,8,9)(H,10,11)/b4-3+
Standard InChI Key: VLBMUGTZQKDAFN-ONEGZZNKSA-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: 193.14 | Molecular Weight (Monoisotopic): 193.0504 | AlogP: 0.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.62 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.48 | CX Basic pKa: 9.82 | CX LogP: -1.88 | CX LogD: -4.51 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.45 | Np Likeness Score: 0.96 |
| 1. Yang KW, Golich FC, Sigdel TK, Crowder MW.. (2005) Phosphinate, sulfonate, and sulfonamidate dipeptides as potential inhibitors of Escherichia coli aminopeptidase N., 15 (23): [PMID:16168644] [10.1016/j.bmcl.2005.08.055] |
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