General Information of the Compound
| Compound ID |
CP0463727
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
Atrial natriuretic peptide analogue
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C75H115N27O19S3
|
||||||||||||||||||
| Molecular Weight |
1795.116
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@@H](N)CCSC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C75H115N27O19S3/c1-4-39(2)59-71(120)98-52(35-103)67(116)100-54(69(118)95-49(29-41-18-20-43(104)21-19-41)64(113)92-45(60(77)109)14-8-23-85-73(78)79)37-124-123-36-53(99-61(110)44(76)22-27-122-3)68(117)96-50(30-42-32-84-38-90-42)65(114)94-48(28-40-12-6-5-7-13-40)62(111)89-33-56(105)88-34-57(106)91-47(16-10-25-87-75(82)83)72(121)102-26-11-17-55(102)70(119)97-51(31-58(107)108)66(115)93-46(63(112)101-59)15-9-24-86-74(80)81/h5-7,12-13,18-21,32,38-39,44-55,59,103-104H,4,8-11,14-17,22-31,33-37,76H2,1-3H3,(H2,77,109)(H,84,90)(H,88,105)(H,89,111)(H,91,106)(H,92,113)(H,93,115)(H,94,114)(H,95,118)(H,96,117)(H,97,119)(H,98,120)(H,99,110)(H,100,116)(H,101,112)(H,107,108)(H4,78,79,85)(H4,80,81,86)(H4,82,83,87)/t39-,44-,45-,46-,47+,48+,49-,50-,51+,52-,53-,54-,55-,59+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LTIAFVRYJYNUGX-YOKBCVBISA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound