General Information of the Compound
| Compound ID |
CP0887741
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(6S,9S,12S,15S)-15-((S)-1-((S)-2-((1S,2S)-1-carboxy-2-methylbutylcarbamoyl)pyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-ylcarbamoyl)-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9-isopropyl-4,7,10,13-tetraoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H69N13O12
|
||||||||||||||||||
| Molecular Weight |
984.126
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H69N13O12/c1-6-25(4)37(44(69)70)57-41(66)33-10-8-18-58(33)43(68)32(20-27-21-49-23-51-27)55-38(63)30(15-16-35(61)62)53-40(65)31(19-26-11-13-28(59)14-12-26)54-42(67)36(24(2)3)56-39(64)29(52-34(60)22-48-5)9-7-17-50-45(46)47/h11-14,21,23-25,29-33,36-37,48,59H,6-10,15-20,22H2,1-5H3,(H,49,51)(H,52,60)(H,53,65)(H,54,67)(H,55,63)(H,56,64)(H,57,66)(H,61,62)(H,69,70)(H4,46,47,50)/t25-,29-,30-,31-,32-,33-,36-,37-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YKBYJLKWQNNODE-BZGHAVQWSA-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