General Information of the Compound
| Compound ID |
CP0902510
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-15-benzyl-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9-isopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C46H65N13O10
|
||||||||||||||||||
| Molecular Weight |
960.107
|
||||||||||||||||||
| Canonical SMILES |
CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C46H65N13O10/c1-26(2)38(58-39(62)32(54-37(61)24-49-4)12-8-18-51-46(47)48)43(66)56-34(21-29-14-16-31(60)17-15-29)40(63)55-33(20-28-10-6-5-7-11-28)41(64)57-35(22-30-23-50-25-52-30)44(67)59-19-9-13-36(59)42(65)53-27(3)45(68)69/h5-7,10-11,14-17,23,25-27,32-36,38,49,60H,8-9,12-13,18-22,24H2,1-4H3,(H,50,52)(H,53,65)(H,54,61)(H,55,63)(H,56,66)(H,57,64)(H,58,62)(H,68,69)(H4,47,48,51)/t27-,32-,33-,34-,35-,36-,38-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HXTQCXKPVNTRCI-DNQDTOHISA-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: PT01197, Type-1 angiotensin II receptor
Protein ID: PT04214, Type-1 angiotensin II receptor A