JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

3,5-Dibromo-4-(4-hydroxy-3,5-diisopropyl-phenoxy)-benzoic acid

ID: ALA193198

Chembl Id: CHEMBL193198

PubChem CID: 9869395

Max Phase: Preclinical

Molecular Formula: C19H20Br2O4

Molecular Weight: 472.17

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)c1cc(Oc2c(Br)cc(C(=O)O)cc2Br)cc(C(C)C)c1O

Standard InChI: InChI=1S/C19H20Br2O4/c1-9(2)13-7-12(8-14(10(3)4)17(13)22)25-18-15(20)5-11(19(23)24)6-16(18)21/h5-10,22H,1-4H3,(H,23,24)

Standard InChI Key: PFUQJKKBXJZCRY-UHFFFAOYSA-N

Parent:

ALA193198
3,5-Dibromo-4-[4-hydroxy-3,5-bis(propan-2-yl)phenoxy]benzoic acid

THRA Tclin Thyroid hormone receptor alpha (894 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRA Tclin Thyroid hormone receptor (146 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 472.17	Molecular Weight (Monoisotopic): 469.9728	AlogP: 6.65	#Rotatable Bonds: 5
Polar Surface Area: 66.76	Molecular Species: ACID	HBA: 3	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.03	CX Basic pKa: ┄	CX LogP: 6.86	CX LogD: 3.72
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.51	Np Likeness Score: 0.20

1. Hedfors A, Appelqvist T, Carlsson B, Bladh LG, Litten C, Agback P, Grynfarb M, Koehler KF, Malm J.. (2005) Thyroid receptor ligands. 3. Design and synthesis of 3,5-dihalo-4-alkoxyphenylalkanoic acids as indirect antagonists of the thyroid hormone receptor., 48 (9): [PMID:15857115] [10.1021/jm050004k]
2. Koehler K, Gordon S, Brandt P, Carlsson B, Bäcksbro-Saeidi A, Apelqvist T, Agback P, Grover GJ, Nelson W, Grynfarb M, Färnegårdh M, Rehnmark S, Malm J.. (2006) Thyroid receptor ligands. 6. A high affinity "direct antagonist" selective for the thyroid hormone receptor., 49 (23): [PMID:17154490] [10.1021/jm060521i]
3. Liu H, Gramatica P.. (2007) QSAR study of selective ligands for the thyroid hormone receptor beta., 15 (15): [PMID:17524652] [10.1016/j.bmc.2007.05.016]

Source(1):