Details of the Drug

General Information of Drug (ID: DMSVO92)

• Drug Name: Tigapotide

Indication

Disease Entry	ICD 11	Status	REF
Prostate cancer	2C82.0	Phase 1	[1]

• Affected Organisms: Humans and other mammals
• Sequence: PGDSTRKCMDLKGNK
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 2039.1
  Logarithm of the Partition Coefficient (xlogp); -12.1
  Rotatable Bond Count (rotbonds); 65
  Hydrogen Bond Donor Count (hbonddonor); 31
  Hydrogen Bond Acceptor Count (hbondacc); 38
• ADMET Property: Half-life: The concentration or amount of drug in body reduced by one-half in 0.35 - 1.45 hours [2]
• Chemical Identifiers:
  Formula: C82H119N21O34S3
  IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-[[(2S,3R)-1-[[(2R)-3-(acetamidomethylsulfanyl)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid
  Canonical SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CSCNC(=O)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSCNC(=O)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSCNC(=O)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)O)N)O
  InChI: InChI=1S/C82H119N21O34S3/c1-35(104)64(100-69(123)48(17-20-58(84)112)90-73(127)52(93-68(122)46(83)16-21-60(114)115)25-43-28-86-47-11-9-8-10-45(43)47)79(133)96-54(27-63(120)121)75(129)95-53(26-59(85)113)74(128)97-55(29-138-32-87-39(5)108)76(130)92-49(18-22-61(116)117)70(124)101-65(36(2)105)80(134)99-57(31-140-34-89-41(7)110)78(132)102-66(37(3)106)81(135)98-56(30-139-33-88-40(6)109)77(131)94-51(24-42-12-14-44(111)15-13-42)72(126)91-50(19-23-62(118)119)71(125)103-67(38(4)107)82(136)137/h8-15,28,35-38,46,48-57,64-67,86,104-107,111H,16-27,29-34,83H2,1-7H3,(H2,84,112)(H2,85,113)(H,87,108)(H,88,109)(H,89,110)(H,90,127)(H,91,126)(H,92,130)(H,93,122)(H,94,131)(H,95,129)(H,96,133)(H,97,128)(H,98,135)(H,99,134)(H,100,123)(H,101,124)(H,102,132)(H,103,125)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,136,137)/t35-,36-,37-,38-,46+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,64+,65+,66+,67+/m1/s1
  InChIKey: ZRXXHPDJLAQCPC-SFJRRRFZSA-N
• Cross-matching ID:
  PubChem CID: 16155604
  CAS Number: 414903-37-0
  UNII: 1WZ6S45S94
  DrugBank ID: DB04985
  TTD ID: D0UN1S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Beta-microseminoprotein (MSMB)	TTYH1ZK	MSMB_HUMAN	Inhibitor	[3]

Molecular Expression Atlas of This Drug

• ICD Disease Classification: 02 Neoplasm
• Disease Class: ICD-11: 2C82 Prostate cancer
• The Studied Tissue: Prostate
• The Studied Disease: Prostate cancer [ICD-11:2C82]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Beta-microseminoprotein (MSMB)	DTT	MSMB	2.03E-10	-0.54	-1.21

References

• [1] ClinicalTrials.gov (NCT00695851) Dose-Seeking Trial of PCK3145 in Asymptomatic, Castrate Metastatic Prostate Cancer Patients.. U.S. National Institutes of Health.
• [2] Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
• [3] National Cancer Institute Drug Dictionary (drug id 600185).