| Collection |
D4 : TTD |
| Chemical Name |
JMV 1813 ( From PubChem : C H E M B L 4 1 5 0 2 1 ) |
| 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 |
| 983.123 g/mol |
10 |
20 |
3.3559 |
False(1/4) |
|
| Structure |
|
| InChI |
I n C h I = 1 S / C 4 9 H 6 6 N 1 2 O 1 0 / c 1 - 2 8 ( 2 ) 2 0 - 4 0 ( 4 9 ( 7 0 ) 7 1 - 4 ) 6 0 - 4 7 ( 6 8 ) 3 9 ( 2 3 - 3 2 - 2 5 - 5 2 - 2 7 - 5 4 - 3 2 ) 5 6 - 4 2 ( 6 3 ) 2 6 - 6 1 - 1 9 - 1 1 - 1 0 - 1 6 - 3 7 ( 4 8 ( 6 1 ) 6 9 ) 5 8 - 4 3 ( 6 4 ) 2 9 ( 3 ) 5 5 - 4 6 ( 6 7 ) 3 8 ( 2 2 - 3 1 - 2 4 - 5 3 - 3 5 - 1 5 - 9 - 8 - 1 4 - 3 3 ( 3 1 ) 3 5 ) 5 9 - 4 5 ( 6 6 ) 3 6 ( 1 7 - 1 8 - 4 1 ( 5 1 ) 6 2 ) 5 7 - 4 4 ( 6 5 ) 3 4 ( 5 0 ) 2 1 - 3 0 - 1 2 - 6 - 5 - 7 - 1 3 - 3 0 / h 5 - 9 , 1 2 - 1 5 , 2 4 - 2 5 , 2 7 - 2 9 , 3 4 , 3 6 - 4 0 , 5 3 H , 1 0 - 1 1 , 1 6 - 2 3 , 2 6 , 5 0 H 2 , 1 - 4 H 3 , ( H 2 , 5 1 , 6 2 ) ( H , 5 2 , 5 4 ) ( H , 5 5 , 6 7 ) ( H , 5 6 , 6 3 ) ( H , 5 7 , 6 5 ) ( H , 5 8 , 6 4 ) ( H , 5 9 , 6 6 ) ( H , 6 0 , 6 8 ) / t 2 9 ? , 3 4 - , 3 6 ? , 3 7 ? , 3 8 ? , 3 9 ? , 4 0 ? / m 1 / s 1 |
| InChIKey |
L R J R T I D X M D O N H Y - U E H P U A O M S A - N
|
| Links |
|
Gene
(1 /
1)
⊖ Less
|
| Source | Type | Unit | Value | Gene | PMID | Assay | Other | | TTD | Inhibitor | GRPR | | | Clinical trial target |
|
| Download gene sets |
gmt, text, Detailed text
|
