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]
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
PubChem CID
44403231
TTD ID
D02IXC

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]
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 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 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.