Name: KAAD-Cyclopamine
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT214320671
Cas No:306387-90-6
常用名:KAAD-Cyclopamine
IUPAC:N-{2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxo-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-4'-yl]ethyl}-6-(3-phenylpropanamido)hexanamide
IUPAC:N-{2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxo-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-4'-yl]ethyl}-6-(3-phenylpropanamido)hexanamide
InChI key:WDHRPWOAMDJICD-FOAQWNCLSA-N

分子式:C44H63N3O4
分子量:698.005
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12C[C@H](C)CN(CCNC(=O)CCCCCNC(=O)CCc3ccccc3)[C@@]1([H])[C@@H](C)[C@@]1(CC[C@]3([H])C(C[C@@]4([H])[C@@]3([H])CC=C3CC(=O)CC[C@]43C)=C1C)O2 |c:57,t:47|
SMILES:[H][C@@]12C[C@H](C)CN(CCNC(=O)CCCCCNC(=O)CCc3ccccc3)[C@@]1([H])[C@@H](C)[C@@]1(CC[C@]3([H])C(C[C@@]4([H])[C@@]3([H])CC=C3CC(=O)CC[C@]43C)=C1C)O2 |c:57,t:47|

Cyclopamine-KAAD is a potent inhibitor of hedgehog signaling with an IC50 value of 20 nM in a Shh-LIGHT2 assay. It blocks binding of BODIPY-cyclopamine to cells expressing Smoothened (Smo) in a dose-dependent manner. Cyclopamine-KAAD is cell-permeable and binds to SmoA1 to promote its exit from the endoplasmic reticulum. It inhibits the invasion and migration (45.9 and 43.3% inhibition, respectively) of Bel-7402 hepatocarcinoma cells and decreases the expression of nuclear glioma-associated oncogene 1 (Gli1) and cytosolic MMP-9, pERK1, and pERK2 proteins in a dose-dependent manner. Cyclopamine-KAAD also increases TRAIL-mediated cell death in NCH82 and NCH89 human glioblastoma cultures and upregulates expression of the death receptors DR4 and DR5 in LN229 and U251 glioma cells.

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