General Information of the Compound
| Compound ID |
CP0468998
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4R)-3-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-16-[(4-chlorophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-13-(thiophen-2-ylmethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-1,3-thiazolidine-4-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C44H63ClN12O9S3
|
||||||||||||||||||
| Molecular Weight |
1035.717
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H]1CSCN1C(=O)[C@@H]1CCSCCC(=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/C44H63ClN12O9S3/c1-4-49-37(60)28(8-5-15-50-44(47)48)52-41(64)33-22-68-23-57(33)43(66)29-13-17-67-18-14-35(59)51-30(19-25-9-11-26(45)12-10-25)38(61)54-31(20-27-7-6-16-69-27)40(63)56-36(24(2)3)42(65)55-32(21-34(46)58)39(62)53-29/h6-7,9-12,16,24,28-33,36H,4-5,8,13-15,17-23H2,1-3H3,(H2,46,58)(H,49,60)(H,51,59)(H,52,64)(H,53,62)(H,54,61)(H,55,65)(H,56,63)(H4,47,48,50)/t28-,29+,30+,31+,32+,33+,36+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZTANNWSMDBVHDS-RSLIBYSRSA-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