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2,3,5,6-Tetrachloro-biphenyl-4,4'-diol

ID: ALA352220

Chembl Id: CHEMBL352220

Cas Number: 100702-98-5

PubChem CID: 180912

Max Phase: Preclinical

Molecular Formula: C12H6Cl4O2

Molecular Weight: 323.99

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Oc1ccc(-c2c(Cl)c(Cl)c(O)c(Cl)c2Cl)cc1

Standard InChI: InChI=1S/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H

Standard InChI Key: ZTJLKJPIKUPJIB-UHFFFAOYSA-N

THRA Tclin Thyroid hormone receptor (146 Activities)

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

TTR Tclin Transthyretin (2847 Activities)

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

Ttr Transthyretin (14 Activities)

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

Natural Product: Yes	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: 323.99	Molecular Weight (Monoisotopic): 321.9122	AlogP: 5.38	#Rotatable Bonds: 1
Polar Surface Area: 40.46	Molecular Species: ACID	HBA: 2	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 2	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 5.53	CX Basic pKa: ┄	CX LogP: 5.43	CX LogD: 3.76
Aromatic Rings: 2	Heavy Atoms: 18	QED Weighted: 0.69	Np Likeness Score: 0.35

1. Rickenbacher U, McKinney JD, Oatley SJ, Blake CC.. (1986) Structurally specific binding of halogenated biphenyls to thyroxine transport protein., 29 (5): [PMID:3009810] [10.1021/jm00155a010]
2. McKinney J, Fannin R, Jordan S, Chae K, Rickenbacher U, Pedersen L.. (1987) Polychlorinated biphenyls and related compound interactions with specific binding sites for thyroxine in rat liver nuclear extracts., 30 (1): [PMID:3100800] [10.1021/jm00384a014]

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