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ID: ALA45440
Chembl Id: CHEMBL45440
PubChem CID: 44290785
Max Phase: Preclinical
Molecular Formula: C18H19Li2N2O6P
Molecular Weight: 392.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([O-])CC(NP(=O)([O-])CNC(=O)OCc1ccccc1)c1ccccc1.[Li+].[Li+]
Standard InChI: InChI=1S/C18H21N2O6P.2Li/c21-17(22)11-16(15-9-5-2-6-10-15)20-27(24,25)13-19-18(23)26-12-14-7-3-1-4-8-14;;/h1-10,16H,11-13H2,(H,19,23)(H,21,22)(H2,20,24,25);;/q;2*+1/p-2
Standard InChI Key: HAMUQHNRQCSZQL-UHFFFAOYSA-L
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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 |
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 392.35 | Molecular Weight (Monoisotopic): 392.1137 | AlogP: 2.86 | #Rotatable Bonds: 9 |
Polar Surface Area: 124.96 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.05 | CX Basic pKa: ┄ | CX LogP: 1.89 | CX LogD: -3.43 |
Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -0.11 |
1. Bateson JH, Gasson BC, Khushi T, Neale JE, Payne DJ, Tolson DA, Walker G. (1994) The synthesis and serine -lactamase inhibitory activity of some phosphonamidate analogues of dipeptides, 4 (14): [10.1016/S0960-894X(00)80358-3] |
Source(1):