ID: ALA1782952
Chembl Id: CHEMBL1782952
PubChem CID: 53306110
Max Phase: Preclinical
Molecular Formula: C11H18NO4P
Molecular Weight: 259.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=O)(OCC)C1CN1Cc1ccco1
Standard InChI: InChI=1S/C11H18NO4P/c1-3-15-17(13,16-4-2)11-9-12(11)8-10-6-5-7-14-10/h5-7,11H,3-4,8-9H2,1-2H3
Standard InChI Key: KTPPXAYMISNBOE-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: 259.24 | Molecular Weight (Monoisotopic): 259.0973 | AlogP: 2.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 51.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.63 | CX LogP: 1.55 | CX LogD: 1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.56 | Np Likeness Score: -0.64 |
| 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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