Bioactive Compound Details

BioIDbio3529
NameLESTAURTINIB
ChEMBL IDCHEMBL603469
Molecular FormulaC26H21N3O4
Molecular Weight439.47
Molecular Weight (Monoisotopic)439.1532
TypeSmall molecule
Max PhasePhase 3
Target IDTar18
Target NameSerine/threonine-protein kinase cot (COT)
SynonymsA-154475|A-154475.0|CEP-701|Cep-701|KT-555|KT-5555|KT5555|LESTAURTINIB|Lestaurtinib|SP-924|SP924|SPM-924
SmilesC[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InchiInChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
Inchi KeyUIARLYUEJFELEN-LROUJFHJSA-N
Molecular SpeciesNEUTRAL
Targets1077.0
Bioactivities1794.0
Np Likeness Score1.14
Records Key['LESTAURTINIB', 'CEP-701', 'SID144206186', 'SID50113274', 'Lestaurtinib', 'CEP-701', 'CEP-701', '4, CEP-701', 'Lestaurtinib', '3', 'Lestaurtinib', 'LESTAURTINIB', 'CEP-701', 'Lestaurtinib', 'COVC-3355652331', '2', '26', '29; CEP-701', 'Lestaurtinib', '46; CEP-701, KT-5555', 'CEP701', 'Lestaurtinib', 'Lestaurtinib']
Records Name['LESTAURTINIB', 'CEP-701', 'SID144206186', 'SID50113274', 'Lestaurtinib', '16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8(13),9,11,20(25),21,23-nonaen-3-one', '16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8(13),9,11,20(25),21,23-nonaen-3-one', 'CEP-701', 'Lestaurtinib', 'lestaurtinib', 'Lestaurtinib', 'LESTAURTINIB', 'CEP-701', 'Lestaurtinib', 'LESTAURTINIB', 'Lestaurtinib', 'Lestaurtinib', '(5S,6S,8R)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8,14,15-hexahydro-13H-16-oxa-4b,8a,14-triaza-5,8-methanodibenzo[b,h]cycloocta[jkl]cyclopenta[e]-as-indacen-13-one', 'Lestaurtinib', 'Lestaurtinib', None, 'Lestaurtinib', 'Lestaurtinib']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure