5-((benzo[d][1,3]dioxol-5-yloxy)methyl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

ID: ALA4475584

Chembl Id: CHEMBL4475584

PubChem CID: 42196244

Max Phase: Preclinical

Molecular Formula: C21H19N5O4

Molecular Weight: 405.41

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(Cc1cnc2ccccn12)C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1

Standard InChI:  InChI=1S/C21H19N5O4/c1-25(11-15-10-22-20-4-2-3-7-26(15)20)21(27)17-8-14(23-24-17)12-28-16-5-6-18-19(9-16)30-13-29-18/h2-10H,11-13H2,1H3,(H,23,24)

Standard InChI Key:  NHYXEHRLFDHBCG-UHFFFAOYSA-N

Associated Targets(Human)

PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDK2 Tchem Pyruvate dehydrogenase kinase isoform 2 (894 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDK3 Tchem Pyruvate dehydrogenase kinase isoform 3 (60 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDK4 Tchem Pyruvate dehydrogenase kinase isoform 4 (177 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDK2 Tchem Pyruvate dehydrogenase kinase (522 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1975 (4994 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MRC5 (9203 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1650 (1118 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 405.41Molecular Weight (Monoisotopic): 405.1437AlogP: 2.64#Rotatable Bonds: 6
Polar Surface Area: 93.98Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.83CX Basic pKa: 5.96CX LogP: 1.50CX LogD: 1.49
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.53Np Likeness Score: -1.81

References

1. Guo F, Zhao S, Li X..  (2019)  Discovery of novel pyruvate dehydrogenase kinases inhibitors by screening of an in-house small molecule library for anti-lung cancer therapeutics.,  29  (2): [PMID:30470491] [10.1016/j.bmcl.2018.11.035]

Source