Details of the Drug

General Information of Drug (ID: DM2THBX)

• Drug Name: OM-174
• Synonyms: UNII-HC3530GGGG; HC3530GGGG; Defoslimod [INN]; OM 174 lipid; 2-Deoxy-6-o-(2-deoxy-2-((R)-3-hydroxytetradecanamido)-beta-D-glucopyranosyl)-2-((R)-3-hydroxytetradecanamido)-alpha-D-glucopyranose 1,6'-bis(dihydrogen phosphate) 2'(3)-laurate.; 2-Deoxy-6-O-(2-deoxy-2-((R)-3-hydroxytetradecanamido)-beta-D-glucopyranosyl)-2-((R)-3-hydroxytetradecanamido)-alpha-D-glucopyranose 1,6'-bis(dihydrogen phosphate) 2'(3)-laurate

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1135.3
  Logarithm of the Partition Coefficient (xlogp); 8.6
  Rotatable Bond Count (rotbonds); 46
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 20
• Chemical Identifiers:
  Formula: C52H100N2O20P2
  IUPAC Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
  Canonical SMILES: CCCCCCCCCCC[C@H](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)CO)OP(=O)(O)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)O)O
  InChI: InChI=1S/C52H100N2O20P2/c1-4-7-10-13-16-19-22-25-28-31-38(56)34-42(57)53-45-48(61)47(60)41(72-52(45)74-76(66,67)68)37-69-51-46(49(62)50(40(36-55)71-51)73-75(63,64)65)54-43(58)35-39(32-29-26-23-20-17-14-11-8-5-2)70-44(59)33-30-27-24-21-18-15-12-9-6-3/h38-41,45-52,55-56,60-62H,4-37H2,1-3H3,(H,53,57)(H,54,58)(H2,63,64,65)(H2,66,67,68)/t38-,39-,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-/m1/s1
  InChIKey: GOWLTLODGKPXMN-MWJFIXGVSA-N
• Cross-matching ID:
  PubChem CID: 9833422
  CAS Number: 171092-39-0
  TTD ID: D09POQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Toll-like receptor 2 (TLR2)	TTY7ZHS	TLR2_HUMAN	Modulator	[2]
Toll-like receptor 4 (TLR4)	TTISGCA	TLR4_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Solid tumour/cancer
• ICD Disease Classification: 2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Toll-like receptor 2 (TLR2)	DTT	TLR2	1.75E-01	-0.48	-0.45
Toll-like receptor 4 (TLR4)	DTT	TLR4	5.26E-01	0.35	0.46

References

• [1] ClinicalTrials.gov (NCT01800812) Effects of OM-174 in Adult Patients With Solid Tumors. U.S. National Institutes of Health.
• [2] Phase I study of OM-174, a lipid A analogue, with assessment of immunological response, in patients with refractory solid tumors. BMC Cancer. 2013 Apr 2;13:172.