Details of the Drug

General Information of Drug (ID: DMMWDC5)

Drug Name

Des-AA1,2,4,12,13-[D-Trp8]SRIF

Synonyms

CHEMBL263587; Des-AA1,2,4,12,13-[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): 4

Molecular Weight (mw)

1193.4

Logarithm of the Partition Coefficient (xlogp)

-0.6

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C58H72N12O12S2
IUPAC Name: (4R,7S,10R,13S,16S,19S,22R,25S,28S)-28-amino-13-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
Canonical SMILES: C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[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)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)N)C(=O)O)CC6=CC=CC=C6)O
InChI: InChI=1S/C58H72N12O12S2/c1-33(71)49-57(80)68-44(27-36-19-9-4-10-20-36)54(77)69-47(58(81)82)32-84-83-31-39(60)50(73)64-46(29-48(61)72)56(79)66-42(25-34-15-5-2-6-16-34)52(75)65-43(26-35-17-7-3-8-18-35)53(76)67-45(28-37-30-62-40-22-12-11-21-38(37)40)55(78)63-41(51(74)70-49)23-13-14-24-59/h2-12,15-22,30,33,39,41-47,49,62,71H,13-14,23-29,31-32,59-60H2,1H3,(H2,61,72)(H,63,78)(H,64,73)(H,65,75)(H,66,79)(H,67,76)(H,68,80)(H,69,77)(H,70,74)(H,81,82)/t33-,39-,41+,42-,43+,44+,45+,46+,47+,49-/m1/s1
InChIKey: LAZNVYHNZZBPSL-ZXQPUDBWSA-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 1 (SSTR1)	TTIND6G	SSR1_HUMAN	Inhibitor	[1]
Somatostatin receptor type 2 (SSTR2)	TTZ6T9E	SSR2_HUMAN	Inhibitor	[1]
Somatostatin receptor type 3 (SSTR3)	TTJX3UE	SSR3_HUMAN	Inhibitor	[1]
Somatostatin receptor type 4 (SSTR4)	TTAE1BR	SSR4_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 3 (SSTR3)	DTT	SSTR3	2.40E-04	-0.09	-0.56
Somatostatin receptor type 1 (SSTR1)	DTT	SSTR1	2.39E-14	-0.6	-0.83
Somatostatin receptor type 4 (SSTR4)	DTT	SSTR4	1.12E-02	-0.07	-0.32
Somatostatin receptor type 5 (SSTR5)	DTT	SSTR5	2.74E-01	-0.04	-0.26

Molecular Expression Atlas (MEA)

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References

1	Somatostatin receptor 1 selective analogues: 3. Dicyclic peptides. J Med Chem. 2005 Jan 27;48(2):515-22.