Details of the Drug

General Information of Drug (ID: DMQRKH4)

Drug Name

JTH-601

Synonyms

JTH-601-G-1

Indication

Disease Entry	ICD 11	Status	REF
Prostate disease	GA91	Discontinued in Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

633.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

12

Hydrogen Bond Donor Count

6

Hydrogen Bond Acceptor Count

13

Chemical Identifiers

Formula: C32H43NO12
IUPAC Name: (E)-but-2-enedioic acid;3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol
Canonical SMILES: CC1=CC(=C(C=C1O)C(C)C)OCCN(CC2=C(C(=C(C(=C2C)O)C)C)OC)C.C(=C/C(=O)O)\\C(=O)O.C(=C/C(=O)O)\\C(=O)O
InChI: InChI=1S/C24H35NO4.2C4H4O4/c1-14(2)19-12-21(26)15(3)11-22(19)29-10-9-25(7)13-20-18(6)23(27)16(4)17(5)24(20)28-8;2*5-3(6)1-2-4(7)8/h11-12,14,26-27H,9-10,13H2,1-8H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKey: SZSMNSNVWDKMMN-LVEZLNDCSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-1D (ADRA1D)	TT34BHT	ADA1D_HUMAN	Antagonist	[2]
Adrenergic receptor alpha-2C (ADRA2C)	TT2NUT5	ADA2C_HUMAN	Antagonist	[2]

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Prostate disease

ICD Disease Classification

GA91

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor alpha-2C (ADRA2C)	DTT	ADRA2C	1.76E-01	-0.06	-0.28

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010685)
2	Effect of JTH-601, a novel alpha(1)-adrenoceptor antagonist, on prostate function in dogs. Eur J Pharmacol. 2000 Apr 7;394(1):123-30.