Details of the Drug

General Information of Drug (ID: DMNS265)

• Drug Name: DTPA Conjugate
• Synonyms: CHEMBL415548; DTPA Conjugate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 3127.4
  Logarithm of the Partition Coefficient (xlogp); -11.7
  Rotatable Bond Count (rotbonds); 109
  Hydrogen Bond Donor Count (hbonddonor); 25
  Hydrogen Bond Acceptor Count (hbondacc); 64
• Chemical Identifiers:
  Formula: C123H180N26O53S8
  IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[[(2S)-1,5-bis[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-(4,6-diphenylpyridin-2-yl)oxy-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
  Canonical SMILES: CC(C)(CCCCOC1=CC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)C4=NN=NN4CCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CC[C@@H](C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCCN5C(=NN=N5)C(C)(C)CCCCOC6=CC(=CC(=N6)C7=CC=CC=C7)C8=CC=CC=C8)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
  InChI: InChI=1S/C123H180N26O53S8/c1-122(2,41-19-23-57-201-105-69-88(84-29-9-5-10-30-84)67-91(130-105)86-33-13-7-14-34-86)120-139-141-143-148(120)47-21-17-37-101(150)124-43-25-53-195-59-63-199-65-61-197-55-27-45-126-111(162)93(76-203(171,172)173)132-115(166)97(80-207(183,184)185)136-118(169)99(82-209(189,190)191)135-114(165)95(78-205(177,178)179)129-103(152)40-39-90(128-104(153)71-146(73-108(156)157)51-49-145(72-107(154)155)50-52-147(74-109(158)159)75-110(160)161)113(164)134-96(79-206(180,181)182)117(168)138-100(83-210(192,193)194)119(170)137-98(81-208(186,187)188)116(167)133-94(77-204(174,175)176)112(163)127-46-28-56-198-62-66-200-64-60-196-54-26-44-125-102(151)38-18-22-48-149-121(140-142-144-149)123(3,4)42-20-24-58-202-106-70-89(85-31-11-6-12-32-85)68-92(131-106)87-35-15-8-16-36-87/h5-16,29-36,67-70,90,93-100H,17-28,37-66,71-83H2,1-4H3,(H,124,150)(H,125,151)(H,126,162)(H,127,163)(H,128,153)(H,129,152)(H,132,166)(H,133,167)(H,134,164)(H,135,165)(H,136,169)(H,137,170)(H,138,168)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182)(H,183,184,185)(H,186,187,188)(H,189,190,191)(H,192,193,194)/t90-,93-,94-,95-,96-,97-,98-,99-,100-/m0/s1
  InChIKey: DIGMLMRBDDSXMD-MSOXLDFBSA-N
• Cross-matching ID:
  PubChem CID: 44403823
  TTD ID: D0L8VT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene B4 receptor 1 (LTB4R)	TTN53ZF	LT4R1_HUMAN	Inhibitor	[1]

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 1 (LTB4R)	DTT	LTB4R	3.40E-01	0.21	0.53

References

• [1] Synthesis of leukotriene B4 antagonists labeled with In-111 or Tc-99m to image infectious and inflammatory foci. J Med Chem. 2005 Oct 6;48(20):6442-53.