Details of the Drug

General Information of Drug (ID: DMTECXA)

Drug Name
CGP 23996
Synonyms CGP23996; CGP-23996
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1474.7
Logarithm of the Partition Coefficient (xlogp) -0.8
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 20
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C73H99N15O18
IUPAC Name
(2S,8S,11S,14S,17S,23S,29S,32S)-2,17-bis(4-aminobutyl)-5-(2-amino-2-oxoethyl)-8,11-dibenzyl-20,26-bis[(1R)-1-hydroxyethyl]-29-(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,38-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclooctatriacontane-32-carboxylic acid
Canonical SMILES
C[C@H](C1C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CCCCCC(=O)N[C@H](C(=O)NC(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)CCCCN)C(=O)O)CO)[C@@H](C)O)CC6=CC=C(C=C6)O)O
InChI
InChI=1S/C73H99N15O18/c1-41(90)61-71(103)85-55(36-45-28-30-47(92)31-29-45)69(101)88-62(42(2)91)72(104)86-58(40-89)70(102)80-52(73(105)106)26-10-5-11-27-60(94)78-50(24-14-16-32-74)63(95)84-57(38-59(76)93)68(100)82-53(34-43-18-6-3-7-19-43)65(97)81-54(35-44-20-8-4-9-21-44)66(98)83-56(37-46-39-77-49-23-13-12-22-48(46)49)67(99)79-51(64(96)87-61)25-15-17-33-75/h3-4,6-9,12-13,18-23,28-31,39,41-42,50-58,61-62,77,89-92H,5,10-11,14-17,24-27,32-38,40,74-75H2,1-2H3,(H2,76,93)(H,78,94)(H,79,99)(H,80,102)(H,81,97)(H,82,100)(H,83,98)(H,84,95)(H,85,103)(H,86,104)(H,87,96)(H,88,101)(H,105,106)/t41-,42-,50+,51+,52+,53+,54+,55+,56+,57?,58+,61?,62?/m1/s1
InChIKey
HTEPNQQGQXAYEW-YQENAMKYSA-N
Cross-matching ID
PubChem CID
16130961
CAS Number
86170-12-9
TTD ID
D0P3WF

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 Agonist [2]
Somatostatin receptor type 2 (SSTR2) TTZ6T9E SSR2_HUMAN Agonist [3]
Somatostatin receptor type 3 (SSTR3) TTJX3UE SSR3_HUMAN Agonist [2]
Somatostatin receptor type 4 (SSTR4) TTAE1BR SSR4_HUMAN Agonist [2]
Somatostatin receptor type 5 (SSTR5) TT2BC4G SSR5_HUMAN Agonist [3]
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: 2005).
2 Characterisation of human recombinant somatostatin receptors. 1. Radioligand binding studies. Naunyn Schmiedebergs Arch Pharmacol. 1999 Nov;360(5):488-99.
3 [125I][Tyr3]octreotide labels human somatostatin sst2 and sst5 receptors. Eur J Pharmacol. 1998 May 8;348(2-3):311-20.