Smoothened agonist (Q15410188)

912545-86-9 (English)

21 September 2016

chemical formula

C₂₈H₂₈ClN₃OS

1 reference

912545-86-9 (English)

21 September 2016

canonical SMILES

CNC1CCC(CC1)N(CC2=CC=CC(=C2)C3=CC=NC=C3)C(=O)C4=C(C5=CC=CC=C5S4)Cl

1 reference

912545-86-9 (English)

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/t22-,23-

21 September 2016

isomeric SMILES

CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1

0 references

Identifiers

InChI

0 references

https://commonchemistry.cas.org/detail?cas_rn=912545-86-9

1 reference

stated in

ChEBI release 2020-09-01

1 reference

7 April 2021

1 reference

3-Chloro-N-[4-(methylamino)cyclohexyl]-N-[3-(4-pyridinyl)benzyl]-1-benzothiophene-2-carboxamide (English)

21 September 2016

ChEBI ID

138438

mapping relation type

exact match

2 references

stated in

ChEBI release 2019-10-02

International Chemical Identifier

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/t22-,23-

SureChEMBL ID

SCHEMBL14707297

2 references

based on heuristic

inferred from InChIKey

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

DSSTox substance ID

DTXSID80415294

2 references

stated in

DSSTOX compound identifier

DTXCID70366145

0 references

UNII

4XN97SZK4J

1 reference