N-(3,5-dichloro-4-(4-isopropyl-5-oxo-4,5-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)phenyl)-5-oxo-4,5-dihydro-1,2,4-oxadiazole-3-carboxamide

ID: ALA5284849

Chembl Id: CHEMBL5284849

Max Phase: Preclinical

Molecular Formula: C19H15Cl2N5O4

Molecular Weight: 448.27

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(NC(=O)c2noc(=O)[nH]2)cc1Cl

Standard InChI:  InChI=1S/C19H15Cl2N5O4/c1-9(2)26-14-5-6-25(13(14)3-4-15(26)27)16-11(20)7-10(8-12(16)21)22-18(28)17-23-19(29)30-24-17/h3-9H,1-2H3,(H,22,28)(H,23,24,29)

Standard InChI Key:  RVJFOIOENWBYDP-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5284849

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Associated Targets(Human)

THRA Tclin Thyroid hormone receptor alpha (894 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 448.27Molecular Weight (Monoisotopic): 447.0501AlogP: 3.61#Rotatable Bonds: 4
Polar Surface Area: 114.92Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 5.21CX Basic pKa: CX LogP: 3.55CX LogD: 2.63
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.50Np Likeness Score: -1.38

References

1. Hu L, Gu Y, Liang J, Ning M, Yang J, Zhang Y, Qu H, Yang Y, Leng Y, Zhou B..  (2023)  Discovery of Highly Potent and Selective Thyroid Hormone Receptor β Agonists for the Treatment of Nonalcoholic Steatohepatitis.,  66  (5): [PMID:36799411] [10.1021/acs.jmedchem.2c01669]

Source