Details
| Stereochemistry | ACHIRAL |
| Molecular Formula | C16H14BrN5O4S |
| Molecular Weight | 452.282 |
| Optical Activity | NONE |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 1 |
| Charge | 0 |
| Stereo Comments | Assumed E-isomer (MM2 minimum energy for E and Z-isomers are 172.0927 and 216.1970 kcal/mol respectively) |
SHOW SMILES / InChI
SMILES
CN(\N=C\C1=CN=C2C=CC(Br)=CN12)S(=O)(=O)C3=CC(=CC=C3C)[N+]([O-])=O
InChI
InChIKey=QTHCAAFKVUWAFI-DJKKODMXSA-N
InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+
| Molecular Formula | C16H14BrN5O4S |
| Molecular Weight | 452.282 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 1 |
| Optical Activity | NONE |
Approval Year
| Substance Class |
Chemical
Created
by
admin
on
Edited
Sat Dec 16 10:54:45 UTC 2023
by
admin
on
Sat Dec 16 10:54:45 UTC 2023
|
| Record UNII |
9058I8S63D
|
| Record Status |
Validated (UNII)
|
| Record Version |
|
-
Download
| Name | Type | Language | ||
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Common Name | English | ||
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Systematic Name | English |
| Code System | Code | Type | Description | ||
|---|---|---|---|---|---|
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372196-67-3
Created by
admin on Sat Dec 16 10:54:45 UTC 2023 , Edited by admin on Sat Dec 16 10:54:45 UTC 2023
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NON-SPECIFIC STEREOCHEMISTRY | |||
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945619-31-8
Created by
admin on Sat Dec 16 10:54:45 UTC 2023 , Edited by admin on Sat Dec 16 10:54:45 UTC 2023
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PRIMARY | |||
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9058I8S63D
Created by
admin on Sat Dec 16 10:54:45 UTC 2023 , Edited by admin on Sat Dec 16 10:54:45 UTC 2023
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PRIMARY | |||
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10275789
Created by
admin on Sat Dec 16 10:54:45 UTC 2023 , Edited by admin on Sat Dec 16 10:54:45 UTC 2023
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PRIMARY |
| Related Record | Type | Details | ||
|---|---|---|---|---|
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SALT/SOLVATE -> PARENT |
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TARGET -> INHIBITOR |
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TARGET -> INHIBITOR |
IC50
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| Related Record | Type | Details | ||
|---|---|---|---|---|
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ACTIVE MOIETY |
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