General Information of the Compound
| Compound ID |
CP0477441
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]-1,3-thiazolidine-4-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C50H66ClFN12O9S3
|
||||||||||||||||||
| Molecular Weight |
1129.805
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CSC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCCc1cccs1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C50H66ClFN12O9S3/c1-28(2)42-48(72)61-37(24-40(53)65)45(69)62-38(49(73)64-27-75-26-39(64)47(71)59-34(7-3-18-57-50(54)55)43(67)56-19-17-33-6-4-21-76-33)25-74-20-5-8-41(66)58-35(22-29-9-13-31(51)14-10-29)44(68)60-36(46(70)63-42)23-30-11-15-32(52)16-12-30/h4,6,9-16,21,28,34-39,42H,3,5,7-8,17-20,22-27H2,1-2H3,(H2,53,65)(H,56,67)(H,58,66)(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,63,70)(H4,54,55,57)/t34-,35+,36+,37+,38+,39+,42+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AQCUQKJQKKRGGY-GUPRDMPJSA-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