Details of the Drug

General Information of Drug (ID: DMD09BO)

Drug Name

[3H]LTC4

Synonyms

[3H]LTC4

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

481.6

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

20

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C25H39NO6S
IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Canonical SMILES: CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SCCC(=O)NCC(=O)O
InChI: InChI=1S/C25H39NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(27)15-14-17-24(29)30)33-19-18-23(28)26-20-25(31)32/h6-7,9-13,16,21-22,27H,2-5,8,14-15,17-20H2,1H3,(H,26,28)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t21-,22+/m0/s1
InChIKey: SEOZZZSLGDJWJL-FSKXFZJASA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene CysLT2 receptor (CYSLTR2)	TT0PZR5	CLTR2_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Leukotriene CysLT2 receptor (CYSLTR2)	DTT	CYSLTR2	1.40E-03	-0.24	-0.52

Molecular Expression Atlas (MEA)

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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: 6195).
2	The molecular characterization and tissue distribution of the human cysteinyl leukotriene CysLT(2) receptor. Biochem Biophys Res Commun. 2000 Aug 2;274(2):316-22.