Details of the Drug

General Information of Drug (ID: DM84GAQ)

Drug Name

20-hydroxy-LTB4

Synonyms

20-Hydroxy-leukotriene B4; 20-hydroxy-LTB4; 20-hydroxy LTB4; 20-OH-LTB4; 20-OH-Leukotriene B4; (5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid; CHEBI:15646; 79516-82-8; 5S,12R,20-trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid; 20-hydroxyleukotriene B4; (5S,12R)-5,12,20-Trihydroxy-(6Z,8E,10E,14Z)-eicosatetraenoic acid; (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14-tetraenoate; (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14-tetraenoate; 5,12,20-Trihete; w-Hydroxy-LTB4

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)

352.5

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H32O5
IUPAC Name: (5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid
Canonical SMILES: C(CC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)CCO
InChI: InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1
InChIKey: PTJFJXLGRSTECQ-PSPARDEHSA-N

Cross-matching ID

PubChem CID: 5280745
ChEBI ID: CHEBI:15646
CAS Number: 79516-82-8
TTD ID: D0I4FF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene B4 receptor 2 (LTB4R2)	TTVJX54	LT4R2_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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 B4 receptor 2 (LTB4R2)	DTT	LTB4R2	1.26E-01	0.04	0.15

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 3399).
2	A G-protein-coupled receptor for leukotriene B4 that mediates chemotaxis. Nature. 1997 Jun 5;387(6633):620-4.