Details of the Drug

General Information of Drug (ID: DMKVF5Q)

Drug Name

TCPOBOP

Synonyms

tcpobop; 76150-91-9; 1,4-Bis[2-(3,5-dichloropyridyloxy)]benzene; 1,4-BDPOB; CCRIS 3521; 2,2'-[1,4-phenylenebis(oxy)]bis(3,5-dichloropyridine); 1,4-Bis(2-(3,5-dichloropyridyloxy))benzene; 3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOXY}PYRIDINE; MLS000532100; 2,2'-[benzene-1,4-diylbis(oxy)]bis(3,5-dichloropyridine); 1,4-Bis-[2-(3,5-dichloropyridyloxy)]benzene; 1,4-bis((3,5-dichloropyridin-2-yl)oxy)benzene; Pyridine,2,2'-[1,4-phenylenebis(oxy)]bis[3,5-dichloro-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

402.1

Logarithm of the Partition Coefficient (xlogp)

6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H8Cl4N2O2
IUPAC Name: 3,5-dichloro-2-[4-(3,5-dichloropyridin-2-yl)oxyphenoxy]pyridine
Canonical SMILES: C1=CC(=CC=C1OC2=C(C=C(C=N2)Cl)Cl)OC3=C(C=C(C=N3)Cl)Cl
InChI: InChI=1S/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H
InChIKey: BAFKRPOFIYPKBQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5382
CAS Number: 76150-91-9
TTD ID: D02BPI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Orphan nuclear receptor NR1I3 (NR1I3)	TTRANFM	NR1I3_HUMAN	Agonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 1A2 (CYP1A2)	OTLLBX48	CP1A2_HUMAN	Gene/Protein Processing	[3]
Nuclear receptor subfamily 1 group I member 2 (NR1I2)	OTC5U0N5	NR1I2_HUMAN	Gene/Protein Processing	[4]
UDP-glucuronosyltransferase 2B7	OT2Q71VQ	UD2B7_HUMAN	Gene/Protein Processing	[5]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2756).
2	The nuclear receptor CAR is a regulator of thyroid hormone metabolism during caloric restriction. J Biol Chem. 2004 May 7;279(19):19832-8.
3	Characterization of activating signal cointegrator-2 as a novel transcriptional coactivator of the xenobiotic nuclear receptor constitutive androstane receptor. Mol Endocrinol. 2005 Jul;19(7):1711-9.
4	Evidence for triclosan-induced activation of human and rodent xenobiotic nuclear receptors. Toxicol In Vitro. 2013 Oct;27(7):2049-60.
5	Inhibition of human UGT2B7 gene expression in transgenic mice by the constitutive androstane receptor. Mol Pharmacol. 2011 Jun;79(6):1053-60.