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dilithium(1+) ion (2S)-2-[(2S)-2-{[({[(benzyloxy)carbonyl]amino}methyl)phosphinato]amino}-4-methylpentanamido]-4-methylpentanoate ID: ALA3409510
Chembl Id: CHEMBL3409510
PubChem CID: 118731668
Max Phase: Preclinical
Molecular Formula: C21H32Li2N3O7P
Molecular Weight: 471.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]
Standard InChI: InChI=1S/C21H34N3O7P.2Li/c1-14(2)10-17(19(25)23-18(20(26)27)11-15(3)4)24-32(29,30)13-22-21(28)31-12-16-8-6-5-7-9-16;;/h5-9,14-15,17-18H,10-13H2,1-4H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30);;/q;2*+1/p-2/t17-,18-;;/m0../s1
Standard InChI Key: QAFUPYCPENMHRY-MPGISEFESA-L
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: 471.49Molecular Weight (Monoisotopic): 471.2134AlogP: 2.68#Rotatable Bonds: 13Polar Surface Area: 154.06Molecular Species: ACIDHBA: 5HBD: 5#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.03CX Basic pKa: ┄CX LogP: 2.38CX LogD: -2.91Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.28Np Likeness Score: 0.07
References 1. Nasief NN, Hangauer D.. (2015) Additivity or cooperativity: which model can predict the influence of simultaneous incorporation of two or more functionalities in a ligand molecule?, 90 [PMID:25559080 ] [10.1016/j.ejmech.2014.11.056 ]