3-(6-Amino-pyridin-3-yl)-2-(1-methyl-1H-imidazol-4-yl)-propionic acid

ID: ALA344949

Chembl Id: CHEMBL344949

PubChem CID: 9942902

Max Phase: Preclinical

Molecular Formula: C12H14N4O2

Molecular Weight: 246.27

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1

Standard InChI:  InChI=1S/C12H14N4O2/c1-16-6-10(15-7-16)9(12(17)18)4-8-2-3-11(13)14-5-8/h2-3,5-7,9H,4H2,1H3,(H2,13,14)(H,17,18)

Standard InChI Key:  LWFBPJVVEKHBIQ-UHFFFAOYSA-N

Associated Targets(Human)

CPB2 Tchem Carboxypeptidase B2 isoform A (351 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CPA1 Tchem Carboxypeptidase A1 (146 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CPM Tchem Carboxypeptidase M (13 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: 246.27Molecular Weight (Monoisotopic): 246.1117AlogP: 0.81#Rotatable Bonds: 4
Polar Surface Area: 94.03Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 3.57CX Basic pKa: 7.65CX LogP: -1.05CX LogD: -1.13
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.83Np Likeness Score: 0.20

References

1. Barrow JC, Nantermet PG, Stauffer SR, Ngo PL, Steinbeiser MA, Mao SS, Carroll SS, Bailey C, Colussi D, Bosserman M, Burlein C, Cook JJ, Sitko G, Tiller PR, Miller-Stein CM, Rose M, McMasters DR, Vacca JP, Selnick HG..  (2003)  Synthesis and evaluation of imidazole acetic acid inhibitors of activated thrombin-activatable fibrinolysis inhibitor as novel antithrombotics.,  46  (25): [PMID:14640538] [10.1021/jm034141y]

Source