General Information of Drug (ID: DMDB3Q8)

Drug Name
Pyz6-D-Trp8-SRIF
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1639.9
Logarithm of the Partition Coefficient (xlogp) -5.2
Rotatable Bond Count (rotbonds) 26
Hydrogen Bond Donor Count (hbonddonor) 22
Hydrogen Bond Acceptor Count (hbondacc) 26
Chemical Identifiers
Formula
C74H102N20O19S2
IUPAC Name
(4R,7S,10R,13S,16R,19R,22S,25R,28S,31R,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,25-dibenzyl-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-28-(pyrazin-2-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
Canonical SMILES
C[C@@H](C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCCCN)CC(=O)N)CC2=NC=CN=C2)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CCCCN)C(C)O)CC6=CC=CC=C6)C(C)O)CO)C(=O)O)N
InChI
InChI=1S/C74H102N20O19S2/c1-39(77)62(100)82-35-59(99)83-56-37-114-115-38-57(74(112)113)92-70(108)55(36-95)91-73(111)61(41(3)97)94-69(107)51(29-43-18-8-5-9-19-43)90-72(110)60(40(2)96)93-64(102)49(23-13-15-25-76)84-66(104)52(30-44-33-81-47-21-11-10-20-46(44)47)87-65(103)50(28-42-16-6-4-7-17-42)86-67(105)53(31-45-34-79-26-27-80-45)88-68(106)54(32-58(78)98)89-63(101)48(85-71(56)109)22-12-14-24-75/h4-11,16-21,26-27,33-34,39-41,48-57,60-61,81,95-97H,12-15,22-25,28-32,35-38,75-77H2,1-3H3,(H2,78,98)(H,82,100)(H,83,99)(H,84,104)(H,85,109)(H,86,105)(H,87,103)(H,88,106)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t39-,40?,41?,48-,49+,50+,51-,52-,53-,54+,55-,56-,57-,60+,61+/m0/s1
InChIKey
JDTSWTCDRKKTPI-DOAKGFBDSA-N
Cross-matching ID
PubChem CID
44400602
TTD ID
D09EIG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Somatostatin receptor type 2 (SSTR2) TTZ6T9E SSR2_HUMAN Inhibitor [1]
Somatostatin receptor type 4 (SSTR4) TTAE1BR SSR4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Somatostatin receptor type 2 (SSTR2) DTT SSTR2 9.79E-07 -0.38 -0.65
Somatostatin receptor type 4 (SSTR4) DTT SSTR4 1.12E-02 -0.07 -0.32
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Replacement of Phe6, Phe7, and Phe11 of D-Trp8-somatostatin-14 with L-pyrazinylalanine. Predicted and observed effects on binding affinities at hSS... J Med Chem. 2005 Jun 16;48(12):4025-30.