Bioactive Compound Details

BioIDbio44529
NameOCTREOTIDE
ChEMBL IDCHEMBL1680
Molecular FormulaC49H66N10O10S2
Molecular Weight1019.26
Molecular Weight (Monoisotopic)1018.4405
TypeProtein
Max PhasePhase 4
Target IDTar17
Target NameHormone unspecific (HOM)
SynonymsOCTREOTIDA|OCTREOTIDE|Octreotide|SMS 201-995|SMS-201-995|SMS-995|SMS995
SmilesC[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InchiInChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1
Inchi KeyDEQANNDTNATYII-OULOTJBUSA-N
Molecular SpeciesNone
Targets6.0
Bioactivities12.0
Np Likeness ScoreNone
Records Key['OCTREOTIDE', 'Octreotide', 'OCTREOTIDE', 'Octreotide', 'OCTREOTIDE', 'Octreotide', 'Octreotide', '1', 'Octreotide']
Records Name['OCTREOTIDE', 'Octreotide', 'OCTREOTIDE', 'Octreotide', 'OCTREOTIDE', 'Octreotide', 'Octreotide', 'Octreotide', 'Octreotide']
Withdrawn FlagFalse
Orphan1

Molecular Structure

2D Molecular Structure