General Information of the Compound
| Compound ID |
CP0902515
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(R)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-15-sec-butyl-6-(3-guanidinopropyl)-12-(4-hydroxy-3,5-dinitrobenzyl)-9-isopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C43H65N15O14
|
||||||||||||||||||
| Molecular Weight |
1016.084
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C43H65N15O14/c1-7-22(4)34(40(65)53-28(17-25-18-47-20-49-25)41(66)56-13-9-11-29(56)38(63)50-23(5)42(67)68)55-37(62)27(14-24-15-30(57(69)70)35(60)31(16-24)58(71)72)52-39(64)33(21(2)3)54-36(61)26(51-32(59)19-46-6)10-8-12-48-43(44)45/h15-16,18,20-23,26-29,33-34,46,60H,7-14,17,19H2,1-6H3,(H,47,49)(H,50,63)(H,51,59)(H,52,64)(H,53,65)(H,54,61)(H,55,62)(H,67,68)(H4,44,45,48)/t22-,23+,26-,27-,28-,29-,33-,34-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BHACHSPUZLQUAM-LUQQSYEESA-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