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)

npr Thermolysin (425 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 471.49Molecular Weight (Monoisotopic): 471.2134AlogP: 2.68#Rotatable Bonds: 13
Polar 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: -2.91
Aromatic 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]

Source