2-((1-Benzyl-1H-pyrazol-4-yl)oxy)pyrido[2,3-d]pyrimidin-4(3H)-one

ID: ALA3770732

Chembl Id: CHEMBL3770732

PubChem CID: 136644692

Max Phase: Preclinical

Molecular Formula: C17H13N5O2

Molecular Weight: 319.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2ncccc12

Standard InChI:  InChI=1S/C17H13N5O2/c23-16-14-7-4-8-18-15(14)20-17(21-16)24-13-9-19-22(11-13)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,20,21,23)

Standard InChI Key:  WUATWIOJLCSPRQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3770732

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Associated Targets(Human)

KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4D Tchem Lysine-specific demethylase 4D (224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EGLN3 Tclin Egl nine homolog 3 (250 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM5C Tchem Lysine-specific demethylase 5C (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: 319.32Molecular Weight (Monoisotopic): 319.1069AlogP: 2.36#Rotatable Bonds: 4
Polar Surface Area: 85.69Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 7.63CX Basic pKa: 0.87CX LogP: 2.58CX LogD: 2.41
Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.62Np Likeness Score: -1.18

References

1. Westaway SM, Preston AG, Barker MD, Brown F, Brown JA, Campbell M, Chung CW, Drewes G, Eagle R, Garton N, Gordon L, Haslam C, Hayhow TG, Humphreys PG, Joberty G, Katso R, Kruidenier L, Leveridge M, Pemberton M, Rioja I, Seal GA, Shipley T, Singh O, Suckling CJ, Taylor J, Thomas P, Wilson DM, Lee K, Prinjha RK..  (2016)  Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 2. Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives.,  59  (4): [PMID:26771203] [10.1021/acs.jmedchem.5b01538]

Source