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912545-86-9 | 3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide
CAS No: 912545-86-9 Catalog No: AG003AA8 MDL No:MFCD22581513
Product Description
Catalog Number:
AG003AA8
Chemical Name:
3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide
CAS Number:
912545-86-9
Molecular Formula:
C28H28ClN3OS
Molecular Weight:
490.0594
MDL Number:
MFCD22581513
IUPAC Name:
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
InChI:
InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3
InChI Key:
VFSUUTYAEQOIMW-UHFFFAOYSA-N
SMILES:
CN[C@@H]1CC[C@H](CC1)N(C(=O)c1sc2c(c1Cl)cccc2)Cc1cccc(c1)c1ccncc1
Properties
Complexity:
666
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
489.164g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
490.062g/mol
Monoisotopic Mass:
489.164g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
73.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
Literature
| Title | Journal |
|---|---|
| Primary cilia mediate sonic hedgehog signaling to regulate neuronal-like differentiation of bone mesenchymal stem cells for resveratrol induction in vitro. | Journal of neuroscience research 20140501 |
| Response to inhibition of smoothened in diverse epithelial cancer cells that lack smoothened or patched 1 mutations. | International journal of oncology 20121101 |
| Paracrine Hedgehog increases the steroidogenic potential of prostate stromal cells in a Gli-dependent manner. | The Prostate 20120601 |
| A small-molecule smoothened agonist prevents glucocorticoid-induced neonatal cerebellar injury. | Science translational medicine 20111019 |
| Hedgehog signaling regulates size of the dorsal aortae and density of the plexus during avian vascular development. | Developmental dynamics : an official publication of the American Association of Anatomists 20110601 |
| APP-dependent up-regulation of Ptch1 underlies proliferation impairment of neural precursors in Down syndrome. | Human molecular genetics 20110415 |
| Modulators of the hedgehog signaling pathway. | Bioorganic & medicinal chemistry 20100915 |
| Evidence for allosteric interactions of antagonist binding to the smoothened receptor. | The Journal of pharmacology and experimental therapeutics 20090601 |
| Patched1 regulates hedgehog signaling at the primary cilium. | Science (New York, N.Y.) 20070720 |
| Purmorphamine activates the Hedgehog pathway by targeting Smoothened. | Nature chemical biology 20060101 |
| Activity-dependent internalization of smoothened mediated by beta-arrestin 2 and GRK2. | Science (New York, N.Y.) 20041224 |
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