Details of the Drug

General Information of Drug (ID: DMKQZ0L)

Drug Name

ERITORAN

Synonyms

ERITORAN; UNII-551541VI0Y; E5564; CHEMBL501259; CHEBI:68609; 185955-34-4; 551541VI0Y; Eritoran [INN]; 3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11E)-octadec-11-enoylamino]-4-O-phosphonato-beta-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphono-alpha-D-glucopyranose; 3-O-Decyl-2-Deoxy-6-O-{2-Deoxy-3-O-[(3r)-3-Methoxydecyl]-6-O-Methyl-2-[(11z)-Octadec-11-Enoylamino]-4-O-Phosphono-Beta-D-Glucopyranosyl}-2-[(3-Oxotetradecanoyl)amino]-1-O-Phosphono-Alpha-D-Glucopyranose; B1287

Indication

Disease Entry	ICD 11	Status	REF
Sepsis	1G40-1G41	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1313.7

Logarithm of the Partition Coefficient (xlogp)

15.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Clearance: The drug present in the plasma can be removed from the body at the rate of 0.013 mL/min/kg [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 50.4 - 62.7 hours [2]
Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.048 L/kg [2]

Chemical Identifiers

Formula: C66H126N2O19P2
IUPAC Name: [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate
Canonical SMILES: CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)(O)O)OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCCCC/C=C\\CCCCCC)O)OCCCCCCCCCC
InChI: InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1
InChIKey: BPSMYQFMCXXNPC-MFCPCZTFSA-N

Cross-matching ID

PubChem CID: 6912404
ChEBI ID: CHEBI:68609
CAS Number: 185955-34-4
DrugBank ID: DB04933
TTD ID: D0SJ8Q

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Toll-like receptor 4 (TLR4)	TTISGCA	TLR4_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Sepsis

ICD Disease Classification

1G40-1G41

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Toll-like receptor 4 (TLR4)	DTT	TLR4	5.26E-01	0.35	0.46

Molecular Expression Atlas (MEA)

MEA Detail

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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: 4919).
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	Small molecule modulators of toll-like receptors. J Med Chem. 2008 Nov 13;51(21):6621-6.