General Information of the Compound
| Compound ID |
CP0441987
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isobutyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamido)-6-(3-aminopropanamido)hexanamido)acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C50H71N11O13S2
|
||||||||||||||||||
| Molecular Weight |
1098.316
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCN)C(=O)NCC(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C50H71N11O13S2/c1-29(2)23-34-45(69)59-37(26-40(52)63)48(72)60-38(50(74)61-21-8-12-39(61)49(73)56-33(44(68)54-27-43(66)67)11-6-7-20-53-41(64)17-19-51)28-76-75-22-18-42(65)55-35(25-31-13-15-32(62)16-14-31)46(70)58-36(47(71)57-34)24-30-9-4-3-5-10-30/h3-5,9-10,13-16,29,33-39,62H,6-8,11-12,17-28,51H2,1-2H3,(H2,52,63)(H,53,64)(H,54,68)(H,55,65)(H,56,73)(H,57,71)(H,58,70)(H,59,69)(H,60,72)(H,66,67)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JMZJCWNFJOHULV-ZTYVOHGWSA-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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor