General Information of the Compound
Compound ID
CP0868847
Compound Name
(S)-N-((S)-1-((S)-1-((S)-1-((S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-ylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-5-guanidino-2-(2-(methylamino)acetamido)pentanamide
    Show/Hide
Structure
Formula
C34H54N12O7
Molecular Weight
742.883
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](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C)C(C)C
    Show/Hide
InChI
InChI=1S/C34H54N12O7/c1-18(2)27(32(52)43-24(29(35)49)14-21-15-39-17-41-21)46-31(51)25(13-20-8-10-22(47)11-9-20)44-33(53)28(19(3)4)45-30(50)23(42-26(48)16-38-5)7-6-12-40-34(36)37/h8-11,15,17-19,23-25,27-28,38,47H,6-7,12-14,16H2,1-5H3,(H2,35,49)(H,39,41)(H,42,48)(H,43,52)(H,44,53)(H,45,50)(H,46,51)(H4,36,37,40)/t23-,24-,25-,27-,28-/m0/s1
    Show/Hide
InChIKey
JZYGWEQFALQYNB-OQWKOXFXSA-N
Physicochemical Property
logP
-2.39553
Rotatable Bonds
22
Heavy Atom Count
53
Polar Areas
311.43
Hydrogen Bond Donor Count
12
Hydrogen Bond Acceptor Count
10
Complexity
53

"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
CID: 154573825
ChEMBL ID
CHEMBL4588946
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 96 nM
   TI
   LI
   LO
   TS
2
EC50 = 220 nM
   TI
   LI
   LO
   TS
Protein ID: PT04214, Type-1 angiotensin II receptor A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 6.8 nM
   TI
   LI
   LO
   TS
2
EC50 = 42 nM
   TI
   LI
   LO
   TS