ID: ALA1782954
Chembl Id: CHEMBL1782954
Cas Number: 35212-68-1
PubChem CID: 289621
Max Phase: Preclinical
Molecular Formula: C6H14NO3P
Molecular Weight: 179.16
Molecule Type: Small molecule
Associated Items:
Synonyms: Diethyl Aziridin-2-Ylphosphonate | diethyl aziridin-2-ylphosphonate|35212-68-1|NSC151804|diethyl-2-aziridinylphosphonate|CHEMBL1782954|DTXSID00302536|NSC-151804
Canonical SMILES: CCOP(=O)(OCC)C1CN1
Standard InChI: InChI=1S/C6H14NO3P/c1-3-9-11(8,10-4-2)6-5-7-6/h6-7H,3-5H2,1-2H3
Standard InChI Key: KHKCENZKQRKPOE-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 179.16 | Molecular Weight (Monoisotopic): 179.0711 | AlogP: 1.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.44 | CX LogP: 0.36 | CX LogD: 0.36 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.51 | Np Likeness Score: 0.33 |
| 1. Doğan Ö, Babiz H, Gözen AG, Budak S.. (2011) Synthesis of 2-aziridinyl phosphonates by modified Gabriel-Cromwell reaction and their antibacterial activities., 46 (6): [PMID:21481496] [10.1016/j.ejmech.2011.03.037] |
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