2-(2-hydroxy-5-(5-methylisoxazole-3-carboxamido)phenyl)isonicotinic acid

ID: ALA3775867

Chembl Id: CHEMBL3775867

PubChem CID: 135567038

Max Phase: Preclinical

Molecular Formula: C17H13N3O5

Molecular Weight: 339.31

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)no1

Standard InChI:  InChI=1S/C17H13N3O5/c1-9-6-14(20-25-9)16(22)19-11-2-3-15(21)12(8-11)13-7-10(17(23)24)4-5-18-13/h2-8,21H,1H3,(H,19,22)(H,23,24)

Standard InChI Key:  SXVDKQLIPBWXCB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3775867

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Associated Targets(Human)

KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HIF1AN Tbio Hypoxia-inducible factor 1-alpha inhibitor (79 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM3A Tchem Lysine-specific demethylase 3A (116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4D Tchem Lysine-specific demethylase 4D (224 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: 339.31Molecular Weight (Monoisotopic): 339.0855AlogP: 2.70#Rotatable Bonds: 4
Polar Surface Area: 125.55Molecular Species: ACIDHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 3.59CX Basic pKa: 1.08CX LogP: 2.18CX LogD: -1.27
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.62Np Likeness Score: -1.48

References

1. Korczynska M, Le DD, Younger N, Gregori-Puigjané E, Tumber A, Krojer T, Velupillai S, Gileadi C, Nowak RP, Iwasa E, Pollock SB, Ortiz Torres I, Oppermann U, Shoichet BK, Fujimori DG..  (2016)  Docking and Linking of Fragments To Discover Jumonji Histone Demethylase Inhibitors.,  59  (4): [PMID:26699912] [10.1021/acs.jmedchem.5b01527]

Source