Bioactive Compound Details

BioIDbio199573
NameNone
ChEMBL IDCHEMBL78946
Molecular FormulaC41H64N8O14
Molecular Weight893.01
Molecular Weight (Monoisotopic)892.4542
TypeSmall molecule
Max Phase--
Target IDTar81
Target NameNone
SynonymsOM99-2
SmilesCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InchiInChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
Inchi KeyNIOCOJFPGCXNKL-ZKZXETMPSA-N
Molecular SpeciesACID
Targets6.0
Bioactivities51.0
Np Likeness Score0.45
Records Key['1', 'OM99-2', '1', '1, OM99-2', 'OM99-2', '1, OM99-2', 'OM99-2', 'OM99-2', '1, OM99-2', 'OM99-2', '45, OM-99-2', 'OM99-2', '1', 'OM99-2', 'OMM99-2', '7', 'OM99-2', '1, OM99-2', 'OM99-2', 'OM99-2', 'OM99-2', 'OM99-2', 'OM99-2, calbiochem', 'OM99-2', '1', '1', 'OM99-2', 'BACE inhibitor-1 (OM99-2)', 'OM99-2', 'OM99-2', 'OM99-2', '1', 'OM99-2', 'OM 99-2', 'OM99-2', '1, OM99-2']
Records Name['(S)-4-[(S)-2-((2R,4S,5S)-5-{(S)-2-[(S)-2-((S)-2-Amino-4-carboxy-butyrylamino)-3-methyl-butyrylamino]-3-carbamoyl-propionylamino}-4-hydroxy-2,7-dimethyl-octanoylamino)-propionylamino]-4-((S)-1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid', '4-[2-(5-{2-[2-(2-Amino-4-carboxy-butyrylamino)-3-methyl-butyrylamino]-3-carbamoyl-propionylamino}-4-hydroxy-2,7-dimethyl-octanoylamino)-propionylamino]-4-(1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid', '4-Amino-4-{(S)-(S)-1-[(S)-2-(S)-carbamoyl-1-((R)-(S)-4-{1-[(S)-3-carboxy-1-((S)-1-carboxy-2-phenyl-ethylcarbamoyl)-propylcarbamoyl]-ethylcarbamoyl}-2-hydroxy-1-isobutyl-pentylcarbamoyl)-ethylcarbamoyl]-2-methyl-propylcarbamoyl}-butyric acid', '(2S,5S,8S,11R,13S,14S,17S,20S)-17-(2-amino-2-oxoethyl)-2-benzyl-5-(2-carboxyethyl)-13-hydroxy-14-isobutyl-20-isopropyl-8,11-dimethyl-4,7,10,16,19,22-hexaoxo-3,6,9,15,18,21-hexaazatricosan-1-oic acid', '(2S,5S,8S,11S,13S,14S,17S,20S,23S)-23-amino-17-(2-amino-2-oxoethyl)-2-benzyl-5-(2-carboxyethyl)-13-hydroxy-14-isobutyl-20-isopropyl-8,11-dimethyl-4,7,10,16,19,22-hexaoxo-3,6,9,15,18,21-hexaazahexacosane-1,26-dioic acid', '(2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-17-(2-amino-2-oxoethyl)-2-benzyl-5-(2-carboxyethyl)-13-hydroxy-14-isobutyl-20-isopropyl-8,11-dimethyl-4,7,10,16,19,22-hexaoxo-3,6,9,15,18,21-hexaazahexacosane-1,26-dioic acid', '(S)-4-[(S)-2-((2R,4S,5S)-5-{(S)-2-[(S)-2-((S)-2-Amino-4-carboxy-butyrylamino)-3-methyl-butyrylamino]-3-carbamoyl-propionylamino}-4-hydroxy-2,7-dimethyl-octanoylamino)-propionylamino]-4-((S)-1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid', 'Glu-Val-Asn-Leu-Ala-Ala-Glu-Phe', '(2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-17-(2-amino-2-oxoethyl)-2-benzyl-5-(2-carboxyethyl)-13-hydroxy-14-isobutyl-20-isopropyl-8,11-dimethyl-4,7,10,16,19,22-hexaoxo-3,6,9,15,18,21-hexaazahexacosane-1,26-dioic acid', '(1S,7S)-5-[(R)-2-((S)-5-{(S)-2-[(S)-2-((S)-2-Amino-4-carboxy-butyrylamino)-3-methyl-butyrylamino]-3-carbamoyl-propionylamino}-4-hydroxy-7-methyl-2-(S)-methyl-octanoylamino)-propionylamino]-2-benzyl-4-oxo-octanedioic acid', '(2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-17-(2-amino-2-oxoethyl)-2-benzyl-5-(2-carboxyethyl)-13-hydroxy-14-isobutyl-20-isopropyl-8,11-dimethyl-4,7,10,16,19,22-hexaoxo-3,6,9,15,18,21-hexaazahexacosane-1,26-dioic acid', '(2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-17-(2-amino-2-oxoethyl)-2-benzyl-5-(2-carboxyethyl)-13-hydroxy-14-isobutyl-20-isopropyl-8,11-dimethyl-4,7,10,16,19,22-hexaoxo-3,6,9,15,18,21-hexaazahexacosane-1,26-dioic acid', '(S)-4-amino-4-{(S)-1-[(S)-2-carbamoyl-1-((1S,2S,4R)-4-
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure