Details of the Drug

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]
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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

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]

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Molecular Interaction Atlas (MIA)

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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)

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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.