ID: ALA297948

Max Phase: Preclinical

Molecular Formula: C7H16NO4P

Molecular Weight: 209.18

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCC(CP(=O)(O)C(C)N)C(=O)O

Standard InChI:  InChI=1S/C7H16NO4P/c1-3-6(7(9)10)4-13(11,12)5(2)8/h5-6H,3-4,8H2,1-2H3,(H,9,10)(H,11,12)

Standard InChI Key:  HGQOLUIDRQBGTL-UHFFFAOYSA-N

Associated Targets(non-human)

murF UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (21 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
murF UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (77 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

Properties

Molecular Weight: 209.18Molecular Weight (Monoisotopic): 209.0817AlogP: 0.67#Rotatable Bonds: 5
Polar Surface Area: 100.62Molecular Species: ZWITTERIONHBA: 3HBD: 3
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: -0.06CX Basic pKa: 9.87CX LogP: -1.59CX LogD: -4.05
Aromatic Rings: 0Heavy Atoms: 13QED Weighted: 0.58Np Likeness Score: 0.52

References

1. Parsons WH, Patchett AA, Bull HG, Schoen WR, Taub D, Davidson J, Combs PL, Springer JP, Gadebusch H, Weissberger B..  (1988)  Phosphinic acid inhibitors of D-alanyl-D-alanine ligase.,  31  (9): [PMID:3137344] [10.1021/jm00117a017]

Source