Details of the Drug

General Information of Drug (ID: DM1EGC3)

Drug Name

H-D-Phe-Cys-Tyr-D-Trp-Lys-Val-Cys-Thr-NH2

Synonyms

CHEMBL262017; H-D-Phe-Cys-Tyr-D-Trp-Lys-Val-Cys-Thr-NH2

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): 4

Molecular Weight (mw)

1031.3

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C50H66N10O10S2
IUPAC Name: (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Canonical SMILES: C[C@H]([C@@H](C=O)NC(=O)[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)C(C)C)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=CC=C5)N)O
InChI: InChI=1S/C50H66N10O10S2/c1-28(2)43-50(70)59-42(49(69)57-40(25-61)29(3)62)27-72-71-26-41(58-44(64)35(52)21-30-11-5-4-6-12-30)48(68)55-38(22-31-16-18-33(63)19-17-31)46(66)56-39(23-32-24-53-36-14-8-7-13-34(32)36)47(67)54-37(45(65)60-43)15-9-10-20-51/h4-8,11-14,16-19,24-25,28-29,35,37-43,53,62-63H,9-10,15,20-23,26-27,51-52H2,1-3H3,(H,54,67)(H,55,68)(H,56,66)(H,57,69)(H,58,64)(H,59,70)(H,60,65)/t29-,35+,37+,38+,39-,40-,41+,42-,43-/m1/s1
InChIKey: KBXJEGQBFLLJFL-ILNSAXFWSA-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 5 (SSTR5)	TT2BC4G	SSR5_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 5 (SSTR5)	DTT	SSTR5	2.74E-01	-0.04	-0.26

Molecular Expression Atlas (MEA)

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References

1	Discovery of iodinated somatostatin analogues selective for hsst2 and hsst5 with excellent inhibition of growth hormone and prolactin release from ... J Med Chem. 2005 Oct 20;48(21):6643-52.