General Information of the Compound
| Compound ID |
CP0483064
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-N-(4-aminobutyl)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C41H59N9O9S2
|
||||||||||||||||||
| Molecular Weight |
886.111
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)NCCCCN
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C41H59N9O9S2/c1-24(2)35-40(58)47-30(22-33(43)52)37(55)48-31(41(59)50-17-5-9-32(50)39(57)44-16-4-3-15-42)23-60-18-7-10-34(53)45-28(20-25-11-13-26(51)14-12-25)36(54)46-29(38(56)49-35)21-27-8-6-19-61-27/h6,8,11-14,19,24,28-32,35,51H,3-5,7,9-10,15-18,20-23,42H2,1-2H3,(H2,43,52)(H,44,57)(H,45,53)(H,46,54)(H,47,58)(H,48,55)(H,49,56)/t28-,29-,30-,31-,32-,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MXSJXPSHGDADFY-ZABOXFJKSA-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: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor