US8772490, H

ID: ALA4106650

Chembl Id: CHEMBL4106650

PubChem CID: 137656369

Max Phase: Preclinical

Molecular Formula: C7H10N3NaO5S

Molecular Weight: 249.25

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2S(=O)(=O)[O-].[Na+]

Standard InChI:  InChI=1S/C7H11N3O5S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m1./s1

Standard InChI Key:  PPDPEEVYBPEECI-JBUOLDKXSA-M

Associated Targets(non-human)

ampC Beta-lactamase (396 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: 249.25Molecular Weight (Monoisotopic): 249.0419AlogP: -1.46#Rotatable Bonds: 2
Polar Surface Area: 121.01Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: -1.34CX Basic pKa: CX LogP: -1.91CX LogD: -4.29
Aromatic Rings: Heavy Atoms: 16QED Weighted: 0.58Np Likeness Score: -0.39

References

1.  (2014)  Optically active diazabicyclooctane derivatives and process for preparing the same, 

Source

Source(1):