Bioactive Compound Details

BioIDbio1735
NameJORUNNAMYCIN C
ChEMBL IDCHEMBL554604
Molecular FormulaC29H31N3O8
Molecular Weight549.58
Molecular Weight (Monoisotopic)549.2111
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsJorunnamycin C
SmilesCCC(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O
InchiInChI=1S/C29H31N3O8/c1-7-20(33)40-11-19-21-14(24(34)12(2)28(38-5)26(21)36)9-17-23-22-15(25(35)13(3)29(39-6)27(22)37)8-16(31(23)4)18(10-30)32(17)19/h16-19,23H,7-9,11H2,1-6H3/t16-,17-,18-,19-,23-/m0/s1
Inchi KeyHCGWVXFEHZVFMD-QUVRYOLLSA-N
Molecular SpeciesNEUTRAL
Targets4.0
Bioactivities8.0
Np Likeness Score1.57
Records Key['3b', '36']
Records Name['Jorunnamycin C', 'Jorunnamycin C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure