2-[[1-(cyclobutoxy)-4-hydroxy-7-phenoxy-isoquinoline-3-carbonyl]amino]acetic acid

ID: ALA5207967

PubChem CID: 168296300

Max Phase: Preclinical

Molecular Formula: C22H20N2O6

Molecular Weight: 408.41

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)c1nc(OC2CCC2)c2cc(Oc3ccccc3)ccc2c1O

Standard InChI:  InChI=1S/C22H20N2O6/c25-18(26)12-23-21(28)19-20(27)16-10-9-15(29-13-5-2-1-3-6-13)11-17(16)22(24-19)30-14-7-4-8-14/h1-3,5-6,9-11,14,27H,4,7-8,12H2,(H,23,28)(H,25,26)

Standard InChI Key:  LLKFZTQLLGDDDS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5207967

    ---

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: 408.41Molecular Weight (Monoisotopic): 408.1321AlogP: 3.48#Rotatable Bonds: 7
Polar Surface Area: 117.98Molecular Species: ACIDHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 2.98CX Basic pKa: 1.58CX LogP: 3.67CX LogD: 0.32
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.55Np Likeness Score: -0.18

References

1. Li Q, Yao B, Zhao S, Lu Z, Zhang Y, Xiang Q, Wu X, Yu H, Zhang C, Li J, Zhuang X, Wu D, Li Y, Xu Y..  (2022)  Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor β Agonist.,  65  (10.0): [PMID:35507418] [10.1021/acs.jmedchem.2c00144]

Source