3-Hydroxy Midostaurin | CGP52421 | CAS 179237-49-1 | AnyMole

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HIT214314780

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HIT214314780

HIT ID:HIT214314780
Cas No:179237-49-1
常用名:3-Hydroxy Midostaurin
别名:CGP52421
IUPAC:N-[(2S,3R,4R,6S)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide
IUPAC:N-[(2S,3R,4R,6S)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide
InChI key:ZZSBPGIGIUFJRA-CCWDISQMSA-N

分子式:C35H30N4O5
分子量:586.648
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CO[C@@H]1[C@@H](C[C@@H]2O[C@]1(C)n1c3ccccc3c3c4C(O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
SMILES:CO[C@@H]1[C@@H](C[C@@H]2O[C@]1(C)n1c3ccccc3c3c4C(O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1

3-Hydroxy Midostaurin (CGP 52421), a metabolite of PKC412, effectively inhibits FMS-like tyrosine kinase-3 (FLT3) autophosphorylation with IC50s of approximately 132 nM and 9.8 μM in culture medium and plasma, respectively. 3-Hydroxy Midostaurin is less selective but more cytotoxic than PKC412[1].

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