Details of the Drug

General Information of Drug (ID: DMYAB79)

Drug Name

NH-3

Synonyms

thyromimetic, 5b; NH-3; CHEMBL109279; JMC496635 Compound 5; GTPL2633; SCHEMBL16993604; BDBM18885; 2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(propan-2-yl)phenyl}methyl)-3,5-dimethylphenoxy]acetic acid; 2-[4-[[4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid

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)

473.5

Logarithm of the Partition Coefficient (xlogp)

6.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C28H27NO6
IUPAC Name: 2-[4-[[4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
Canonical SMILES: CC1=CC(=CC(=C1CC2=CC(=C(C(=C2)C(C)C)O)C#CC3=CC=C(C=C3)[N+](=O)[O-])C)OCC(=O)O
InChI: InChI=1S/C28H27NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)
InChIKey: IXMROOKFPWGDGF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10027822
TTD ID: D0A5XG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thyroid hormone receptor (THR)	TTQWUPT	NOUNIPROTAC	Antagonist	[2]

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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: 2633).
2	Design of thyroid hormone receptor antagonists from first principles. J Steroid Biochem Mol Biol. 2002 Dec;83(1-5):59-73.