General Information of Drug (ID: DMFCA05)

Drug Name
Des-AA1,5-[Tyr2,D-Trp8,(NalphaMe)IAmp9]Cbm-SRIF
Synonyms CHEMBL262790; Des-AA1,5-[Tyr2,D-Trp8,(NalphaMe)IAmp9]Cbm-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) 1662
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 25
Hydrogen Bond Donor Count (hbonddonor) 19
Hydrogen Bond Acceptor Count (hbondacc) 21
Chemical Identifiers
Formula
C84H108N16O16S2
IUPAC Name
(4R,7S,10R,13S,16R,19S,22S,25S,28R,31R,34S)-31-(4-aminobutyl)-34-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-20-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxamide
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)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)[C@@H](C)O)CC3=CC=C(C=C3)CNC(C)C)C)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)CC7=CC=CC=C7)CCCCN)NC(=O)[C@H](CC8=CC=C(C=C8)O)N)C(=O)N)CO)O
InChI
InChI=1S/C84H108N16O16S2/c1-48(2)88-43-56-30-28-55(29-31-56)41-70-81(113)99-72(50(4)103)82(114)93-65(40-53-23-13-8-14-24-53)78(110)98-71(49(3)102)83(115)95-67(45-101)79(111)96-68(73(87)105)46-117-118-47-69(97-74(106)60(86)37-54-32-34-58(104)35-33-54)80(112)90-62(27-17-18-36-85)75(107)91-63(38-51-19-9-6-10-20-51)76(108)92-64(39-52-21-11-7-12-22-52)77(109)94-66(84(116)100(70)5)42-57-44-89-61-26-16-15-25-59(57)61/h6-16,19-26,28-35,44,48-50,60,62-72,88-89,101-104H,17-18,27,36-43,45-47,85-86H2,1-5H3,(H2,87,105)(H,90,112)(H,91,107)(H,92,108)(H,93,114)(H,94,109)(H,95,115)(H,96,111)(H,97,106)(H,98,110)(H,99,113)/t49-,50-,60+,62-,63-,64+,65+,66+,67+,68+,69-,70+,71-,72-/m1/s1
InChIKey
UTASAEBFJXWNHX-PIBSBZCFSA-N
Cross-matching ID
PubChem CID
44388113
TTD ID
D0A1XX

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 4 (SSTR4) TTAE1BR SSR4_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 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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Somatostatin receptor 1 selective analogues: 2. N(alpha)-Methylated scan. J Med Chem. 2005 Jan 27;48(2):507-14.