2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid

ID: ALA3219803

Chembl Id: CHEMBL3219803

PubChem CID: 135981186

Max Phase: Preclinical

Molecular Formula: C9H9N5O4

Molecular Weight: 251.20

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C(=O)O)c1n[nH]c2nc(N)[nH]c(=O)c2c1=O

Standard InChI:  InChI=1S/C9H9N5O4/c1-2(8(17)18)4-5(15)3-6(14-13-4)11-9(10)12-7(3)16/h2H,1H3,(H,17,18)(H4,10,11,12,14,15,16)

Standard InChI Key:  GMTZUGVMBRNPHI-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3219803

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Associated Targets(non-human)

folP Dihydropteroate synthase (77 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus anthracis (2936 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: 251.20Molecular Weight (Monoisotopic): 251.0655AlogP: -1.22#Rotatable Bonds: 2
Polar Surface Area: 154.82Molecular Species: ACIDHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 0.57CX Basic pKa: CX LogP: -0.54CX LogD: -5.11
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.52Np Likeness Score: -0.31

References

1. Zhou W, Scocchera EW, Wright DL, Anderson AC.  (2013)  Antifolates as effective antimicrobial agents: new generations of trimethoprim analogs,  (6): [10.1039/C3MD00104K]

Source