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3-[3,5-Dichloro-4-(4-hydroxy-3-isopropyl-phenoxy)-phenyl]-propionic acid

ID: ALA418432

Chembl Id: CHEMBL418432

PubChem CID: 10904700

Max Phase: Preclinical

Molecular Formula: C18H18Cl2O4

Molecular Weight: 369.24

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)c1cc(Oc2c(Cl)cc(CCC(=O)O)cc2Cl)ccc1O

Standard InChI: InChI=1S/C18H18Cl2O4/c1-10(2)13-9-12(4-5-16(13)21)24-18-14(19)7-11(8-15(18)20)3-6-17(22)23/h4-5,7-10,21H,3,6H2,1-2H3,(H,22,23)

Standard InChI Key: FKBQYOTZXSTGOY-UHFFFAOYSA-N

Parent:

ALA418432
3-{3,5-Dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}propanoic 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: 369.24	Molecular Weight (Monoisotopic): 368.0582	AlogP: 5.63	#Rotatable Bonds: 6
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: 3.34	CX Basic pKa: ┄	CX LogP: 5.71	CX LogD: 2.29
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.69	Np Likeness Score: 0.12

1. Ye L, Li YL, Mellström K, Mellin C, Bladh LG, Koehler K, Garg N, Garcia Collazo AM, Litten C, Husman B, Persson K, Ljunggren J, Grover G, Sleph PG, George R, Malm J.. (2003) Thyroid receptor ligands. 1. Agonist ligands selective for the thyroid receptor beta1., 46 (9): [PMID:12699376] [10.1021/jm021080f]
2. 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]
3. Valadares NF, Castilho MS, Polikarpov I, Garratt RC.. (2007) 2D QSAR studies on thyroid hormone receptor ligands., 15 (13): [PMID:17467994] [10.1016/j.bmc.2007.04.015]

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