General Information of the Compound
| Compound ID |
CP0909927
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,4R)-1-((3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-(4-chlorobenzyl)-9-isopropyl-5,8,11,14,17-pentaoxo-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carbonyl)-N-((R)-5-guanidino-1-(isobutylamino)-1-oxopentan-2-yl)-4-hydroxypyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C47H69ClN12O10S2
|
||||||||||||||||||
| Molecular Weight |
1061.73
|
||||||||||||||||||
| Canonical SMILES |
CC(C)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C47H69ClN12O10S2/c1-25(2)22-53-40(64)31(9-5-15-52-47(50)51)55-44(68)36-19-29(61)23-60(36)46(70)35-24-71-16-7-10-38(63)54-32(18-27-11-13-28(48)14-12-27)41(65)56-33(20-30-8-6-17-72-30)43(67)59-39(26(3)4)45(69)57-34(21-37(49)62)42(66)58-35/h6,8,11-14,17,25-26,29,31-36,39,61H,5,7,9-10,15-16,18-24H2,1-4H3,(H2,49,62)(H,53,64)(H,54,63)(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H4,50,51,52)/t29-,31-,32+,33+,34+,35+,36+,39+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UZGJTFXSPGRCLZ-QFKAHRFRSA-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
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor