Details of the Drug

General Information of Drug (ID: DM23ZHN)

Drug Name

PNU156804

Synonyms

Hexylglutathione; 24425-56-7; UNII-M73SNN908F; S-Hexyl-L-glutathione; L-gamma-glutamyl-S-hexyl-L-cysteinylglycine; NSC 131114; CHEMBL345292; M73SNN908F; CHEBI:27704; Glycine, N-(N-L-gamma-glutamyl-S-hexyl-L-cysteinyl)-; C16H29N3O6S; 1ydk; AC1L3YPR; GTX; S-Hexyl-L-glutathione reduced; SCHEMBL1158164; CTK4F3647; HXJDWCWJDCOHDG-RYUDHWBXSA-N; 2c80; ZINC3874923; BDBM50095998; AKOS015893910; DB04132; LS-174055; Glycine, L-g-glutamyl-S-hexyl-L-cysteinyl-; FT-0770776; C02886; Glycine, L-.gamma.-glutamyl

Indication

Disease Entry	ICD 11	Status	REF
Renal transplantation	NE84	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

506.1

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

15

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C31H40ClN3O
IUPAC Name: (2Z)-3-phenylmethoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
Canonical SMILES: CCCCCCCCCCCC1=CC=C(N1)/C=C\\2/C(=CC(=N2)C3=CC=CN3)OCC4=CC=CC=C4.Cl
InChI: InChI=1S/C31H39N3O.ClH/c1-2-3-4-5-6-7-8-9-13-17-26-19-20-27(33-26)22-30-31(35-24-25-15-11-10-12-16-25)23-29(34-30)28-18-14-21-32-28;/h10-12,14-16,18-23,32-33H,2-9,13,17,24H2,1H3;1H/b30-22-;
InChIKey: ODJQLZRYBXCIPR-VDFJEELKSA-N

Cross-matching ID

PubChem CID: 135484060
TTD ID: D0Z1HQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Janus kinase 3 (JAK-3)	TTT7PJU	JAK3_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Renal transplantation

ICD Disease Classification

NE84

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Janus kinase 3 (JAK-3)	DTT	JAK3	4.94E-03	0.28	1.41

Molecular Expression Atlas (MEA)

MEA Detail

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 800008393)
2	Selective inhibitor of Janus tyrosine kinase 3, PNU156804, prolongs allograft survival and acts synergistically with cyclosporine but additively with rapamycin. Blood. 2002 Jan 15;99(2):680-9.