General Information of the Compound
Compound ID
CP0449622
Compound Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
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Synonyms
Bhg-F-N-Y-Y-W
CHEMBL414917
bhg-F-N-Y-Y-W
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Structure
Formula
C59H60N8O10
Molecular Weight
1041.175
Canonical SMILES
N[C@@H](C1c2ccccc2CCc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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InChI
InChI=1S/C59H60N8O10/c60-51(70)32-49(65-55(72)48(28-34-10-2-1-3-11-34)66-58(75)53(61)52-43-15-6-4-12-37(43)22-23-38-13-5-7-16-44(38)52)57(74)64-46(29-35-18-24-40(68)25-19-35)54(71)63-47(30-36-20-26-41(69)27-21-36)56(73)67-50(59(76)77)31-39-33-62-45-17-9-8-14-42(39)45/h1-21,24-27,33,46-50,52-53,62,68-69H,22-23,28-32,61H2,(H2,60,70)(H,63,71)(H,64,74)(H,65,72)(H,66,75)(H,67,73)(H,76,77)/t46-,47-,48-,49-,50-,53-/m0/s1
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InChIKey
ODHKJPGCAWIPPT-ZQJLCUDRSA-N
Physicochemical Property
logP
3.4917
Rotatable Bonds
22
Heavy Atom Count
77
Polar Areas
308.16
Hydrogen Bond Donor Count
11
Hydrogen Bond Acceptor Count
10
Complexity
77

"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).

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PubChem ID
CID: 44371614
ChEMBL ID
CHEMBL414917
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: PT01783, Endothelin receptor type B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 13000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01372, Endothelin-1 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000041 LTK-
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 9500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Bhg-F-N-Y-Y-W )
Drug Name Bhg-F-N-Y-Y-W
Target(s)
Endothelin B receptor (EDNRB)
 Target Info 
Inhibitor
Endothelin A receptor (EDNRA)
 Target Info 
Inhibitor