ID: ALA1782950
Chembl Id: CHEMBL1782950
PubChem CID: 53306109
Max Phase: Preclinical
Molecular Formula: C9H20NO3P
Molecular Weight: 221.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=O)(OCC)C1CN1C(C)C
Standard InChI: InChI=1S/C9H20NO3P/c1-5-12-14(11,13-6-2)9-7-10(9)8(3)4/h8-9H,5-7H2,1-4H3
Standard InChI Key: SBGCVMMWLIQWAK-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: 221.24 | Molecular Weight (Monoisotopic): 221.1181 | AlogP: 2.30 | #Rotatable Bonds: 6 |
| 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: 3.92 | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.51 | Np Likeness Score: -0.18 |
| 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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