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(R)-2-(2-Phenylacetylamino-acetoxy)-propionic acid anion ID: ALA1160424
Chembl Id: CHEMBL1160424
PubChem CID: 44313448
Max Phase: Preclinical
Molecular Formula: C13H15NO5
Molecular Weight: 265.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@@H](OC(=O)CNC(=O)Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C13H15NO5/c1-9(13(17)18)19-12(16)8-14-11(15)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)(H,17,18)/t9-/m1/s1
Standard InChI Key: MVAOZKNWFUOITH-SECBINFHSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 265.26Molecular Weight (Monoisotopic): 265.0950AlogP: 0.36#Rotatable Bonds: 6Polar Surface Area: 92.70Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.46CX Basic pKa: ┄CX LogP: 0.70CX LogD: -2.69Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.72Np Likeness Score: -0.68
References 1. Xu Y, Pratt R. (1994) -lactam-recognizing enzymes exhibit different structural specificity in acyclic amide and ester substrates: a starting point in -lactamase evolution?, 4 (19): [10.1016/0960-894X(94)85027-5 ]