| Collection |
D4 : TTD |
| Chemical Name |
B-9958 ( From PubChem : A C 1 N S J T T ) |
| FDA |
NPC |
WHO |
Indian |
Australia |
China |
Traditional
Herbal |
Clinical
Trail |
| Not | Not | Not | Not | Not | Not | Not | Not |
|
Molecular
Weight |
Hydrogen Bond
Donor Count |
Hydrogen Bond
Acceptor Count |
cLogP |
Lipinski Rule |
| 1194.43 g/mol |
14 |
28 |
2.1897 |
False(1/4) |
|
| Structure |
|
| InChI |
I n C h I = 1 S / C 5 7 H 9 1 N 1 5 O 1 3 / c 5 8 - 2 3 - 9 - 7 - 1 9 - 3 8 ( 6 0 ) 4 8 ( 7 6 ) 6 5 - 3 9 ( 2 0 - 8 - 1 0 - 2 4 - 5 9 ) 4 9 ( 7 7 ) 6 6 - 4 0 ( 2 1 - 1 1 - 2 5 - 6 3 - 5 7 ( 6 1 ) 6 2 ) 5 3 ( 8 1 ) 7 0 - 2 6 - 1 2 - 2 2 - 4 2 ( 7 0 ) 5 5 ( 8 3 ) 7 2 - 3 1 - 3 7 ( 7 4 ) 2 8 - 4 4 ( 7 2 ) 5 0 ( 7 8 ) 6 4 - 2 9 - 4 5 ( 7 5 ) 6 8 - 4 6 ( 3 3 - 1 3 - 1 - 2 - 1 4 - 3 3 ) 5 2 ( 8 0 ) 6 7 - 4 1 ( 3 2 - 7 3 ) 5 4 ( 8 2 ) 7 1 - 3 0 - 3 6 - 1 8 - 6 - 5 - 1 7 - 3 5 ( 3 6 ) 2 7 - 4 3 ( 7 1 ) 5 1 ( 7 9 ) 6 9 - 4 7 ( 5 6 ( 8 4 ) 8 5 ) 3 4 - 1 5 - 3 - 4 - 1 6 - 3 4 / h 5 - 6 , 1 7 - 1 8 , 3 3 - 3 4 , 3 7 - 4 4 , 4 6 - 4 7 , 7 3 - 7 4 H , 1 - 4 , 7 - 1 6 , 1 9 - 3 2 , 5 8 - 6 0 H 2 , ( H , 6 4 , 7 8 ) ( H , 6 5 , 7 6 ) ( H , 6 6 , 7 7 ) ( H , 6 7 , 8 0 ) ( H , 6 8 , 7 5 ) ( H , 6 9 , 7 9 ) ( H , 8 4 , 8 5 ) ( H 4 , 6 1 , 6 2 , 6 3 ) / t 3 7 - , 3 8 + , 3 9 + , 4 0 + , 4 1 + , 4 2 + , 4 3 - , 4 4 + , 4 6 + , 4 7 + / m 1 / s 1 |
| InChIKey |
I I T G U Y V P H Q F Y P K - Y W F B K U J H S A - N
|
| Links |
|
Gene
(1 /
1)
⊖ Less
|
| Source | Type | Unit | Value | Gene | PMID | Assay | Other | | TTD | Antagonist | BDKRB1 | | | Clinical trial target |
|
| Download gene sets |
gmt, text, Detailed text
|
