ID: ALA1782953
Chembl Id: CHEMBL1782953
PubChem CID: 54584207
Max Phase: Preclinical
Molecular Formula: C15H24NO3P
Molecular Weight: 297.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=O)(OCC)C1CN1[C@H](CC)c1ccccc1
Standard InChI: InChI=1S/C15H24NO3P/c1-4-14(13-10-8-7-9-11-13)16-12-15(16)20(17,18-5-2)19-6-3/h7-11,14-15H,4-6,12H2,1-3H3/t14-,15?,16?/m1/s1
Standard InChI Key: SJKZEXKYQGUZOT-QQFBHYJXSA-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: 297.33 | Molecular Weight (Monoisotopic): 297.1494 | AlogP: 4.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 38.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.00 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: -0.37 |
| 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] |
| 2. 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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