[{[2-(3-Methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]carbonyl}(pyridin-2-ylmethyl)amino]acetic acid

ID: ALA480811

Chembl Id: CHEMBL480811

PubChem CID: 24805059

Max Phase: Preclinical

Molecular Formula: C20H19N3O5

Molecular Weight: 381.39

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2nc(C(=O)N(CC(=O)O)Cc3ccccn3)c(C)o2)c1

Standard InChI:  InChI=1S/C20H19N3O5/c1-13-18(22-19(28-13)14-6-5-8-16(10-14)27-2)20(26)23(12-17(24)25)11-15-7-3-4-9-21-15/h3-10H,11-12H2,1-2H3,(H,24,25)

Standard InChI Key:  ZDJWPKUOZCHSIE-UHFFFAOYSA-N

Associated Targets(non-human)

rbsK Ribokinase (7 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: 381.39Molecular Weight (Monoisotopic): 381.1325AlogP: 2.78#Rotatable Bonds: 7
Polar Surface Area: 105.76Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.64CX Basic pKa: 4.30CX LogP: 0.99CX LogD: -1.52
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.67Np Likeness Score: -1.64

References

1. Desroy N, Moreau F, Briet S, Le Fralliec G, Floquet S, Durant L, Vongsouthi V, Gerusz V, Denis A, Escaich S..  (2009)  Towards Gram-negative antivirulence drugs: new inhibitors of HldE kinase.,  17  (3): [PMID:19124251] [10.1016/j.bmc.2008.12.021]

Source