Details of the Drug

General Information of Drug (ID: DMN1XVC)

• Drug Name: Lutetium Lu 177 dotatate
• Synonyms: UNII-AE221IM3BB; Dotatate lutenium Lu-177; AE221IM3BB; Lu-DOTA-TATE; 177Lu-DOTA-octreotate; Lutetium Lu 177 Dotatate; 177Lu-DOTA-Tyr3-octreotate

Indication

Disease Entry	ICD 11	Status	REF
Neuroendocrine cancer	2B72.1	Approved	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight; 1609.5
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 18
  Hydrogen Bond Donor Count; 14
  Hydrogen Bond Acceptor Count; 26
• ADMET Property:
  Absorption AUC: The area under the plot of plasma concentration (AUC) of drug is 41 mcgh/L []
  Absorption Cmax: The maximum plasma concentration (Cmax) of drug is 10 mcg/L []
  Clearance: The clearance of drug is 4.5 L/h []
  Elimination: Lutetium Lu 177 dotatate predominantly undergoes renal excretion with cumulative excretion of 44% within 5 hours, 58% within 24 hours, and 65% within 48 hours following intravenous administration []
  Half-life: The concentration or amount of drug in body reduced by one-half in 3.5 +/- 1.4 hours []
  Metabolism: The drug is not metabolised []
  Vd: The volume of distribution (Vd) of drug is 460 L []
• Chemical Identifiers:
  Formula: C65H87LuN14O19S2
  IUPAC Name: 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium-177(3+)
  Canonical SMILES: C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@@H]([C@@H](C)O)C(=O)O)O.[177Lu+3]
  InChI: InChI=1S/C65H90N14O19S2.Lu/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+3/p-3/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+2
  InChIKey: MXDPZUIOZWKRAA-PRDSJKGBSA-K
• Cross-matching ID:
  PubChem CID: 132274234
  CAS Number: 437608-50-9
  DrugBank ID: DB13985
  TTD ID: D0DQ7V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Somatostatin receptor type 1 (SSTR1)	TTIND6G	SSR1_HUMAN	Antagonist	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Neuroendocrine cancer
• ICD Disease Classification: 2B72.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Somatostatin receptor type 1 (SSTR1)	DTT	SSTR1	2.39E-14	-0.6	-0.83

References

• [1] 2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.