Details of the Drug

General Information of Drug (ID: DM1KJAE)

Drug Name
Des-AA1,2,5,12,13-[D-Trp8]SRIF
Synonyms CHEMBL216992; Des-AA1,2,5,12,13-[D-Trp8]SRIF
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1207.5
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 14
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C60H78N12O11S2
IUPAC Name
(4R,7S,10R,13S,16S,19S,22R,25R,28S)-28-amino-13,25-bis(4-aminobutyl)-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)CCCCN)N)C(=O)O)CC6=CC=CC=C6)O
InChI
InChI=1S/C60H78N12O11S2/c1-36(73)51-59(81)70-48(31-39-21-9-4-10-22-39)57(79)71-50(60(82)83)35-85-84-34-42(63)52(74)65-44(25-13-15-27-61)53(75)67-46(29-37-17-5-2-6-18-37)55(77)68-47(30-38-19-7-3-8-20-38)56(78)69-49(32-40-33-64-43-24-12-11-23-41(40)43)58(80)66-45(54(76)72-51)26-14-16-28-62/h2-12,17-24,33,36,42,44-51,64,73H,13-16,25-32,34-35,61-63H2,1H3,(H,65,74)(H,66,80)(H,67,75)(H,68,77)(H,69,78)(H,70,81)(H,71,79)(H,72,76)(H,82,83)/t36-,42-,44-,45+,46-,47+,48+,49+,50+,51-/m1/s1
InChIKey
ANCUAJMQRRZZNC-JFMJRBFYSA-N
Cross-matching ID
PubChem CID
44388047
ChEBI ID
CHEMBL216992
TTD ID
D04ORV
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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 [2]
Somatostatin receptor type 2 (SSTR2) TTZ6T9E SSR2_HUMAN Inhibitor [2]
Somatostatin receptor type 3 (SSTR3) TTJX3UE SSR3_HUMAN Inhibitor [2]
Somatostatin receptor type 4 (SSTR4) TTAE1BR SSR4_HUMAN Inhibitor [2]
Somatostatin receptor type 5 (SSTR5) TT2BC4G SSR5_HUMAN Inhibitor [2]
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 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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2009).
2 Somatostatin receptor 1 selective analogues: 3. Dicyclic peptides. J Med Chem. 2005 Jan 27;48(2):515-22.