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2-[2-((S)-2,6-Bis-acetylamino-hexanoylamino)-acetylamino]-propionic acid anion ID: ALA1160420
Chembl Id: CHEMBL1160420
PubChem CID: 44313425
Max Phase: Preclinical
Molecular Formula: C15H26N4O6
Molecular Weight: 358.40
Molecule Type: Protein
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@H](C)C(=O)O
Standard InChI: InChI=1S/C15H26N4O6/c1-9(15(24)25)18-13(22)8-17-14(23)12(19-11(3)21)6-4-5-7-16-10(2)20/h9,12H,4-8H2,1-3H3,(H,16,20)(H,17,23)(H,18,22)(H,19,21)(H,24,25)/t9-,12+/m1/s1
Standard InChI Key: CSYBFMSGKJDWEG-SKDRFNHKSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: ProteinTopical: 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: 358.40Molecular Weight (Monoisotopic): 358.1852AlogP: -1.50#Rotatable Bonds: 11Polar Surface Area: 153.70Molecular Species: ACIDHBA: 5HBD: 5#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.66CX Basic pKa: ┄CX LogP: -2.71CX LogD: -6.04Aromatic Rings: ┄Heavy Atoms: 25QED Weighted: 0.28Np Likeness Score: -0.37
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 ]