Details of the Drug

General Information of Drug (ID: DM0YQHM)

Drug Name

D-Phe-c[Cys-Tyr-D-Trp-Lys-Val-Cys]-Asp-NH2

Synonyms

CHEMBL269532; D-Phe-c[Cys-Tyr-D-Trp-Lys-Val-Cys]-Asp-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)

1060.3

Logarithm of the Partition Coefficient (xlogp)

-1.3

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C50H65N11O11S2
IUPAC Name: (3S)-4-amino-3-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-phenylpropanoyl]amino]-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-carbonyl]amino]-4-oxobutanoic acid
Canonical SMILES: CC(C)[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)N)C(=O)N[C@@H](CC(=O)O)C(=O)N
InChI: InChI=1S/C50H65N11O11S2/c1-27(2)42-50(72)60-40(48(70)56-36(43(53)65)23-41(63)64)26-74-73-25-39(59-44(66)33(52)20-28-10-4-3-5-11-28)49(71)57-37(21-29-15-17-31(62)18-16-29)46(68)58-38(22-30-24-54-34-13-7-6-12-32(30)34)47(69)55-35(45(67)61-42)14-8-9-19-51/h3-7,10-13,15-18,24,27,33,35-40,42,54,62H,8-9,14,19-23,25-26,51-52H2,1-2H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,71)(H,58,68)(H,59,66)(H,60,72)(H,61,67)(H,63,64)/t33-,35-,36-,37-,38+,39-,40+,42+/m0/s1
InChIKey: HFLJXACCXCUGOQ-OZHBEKPPSA-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.