General Information of the Compound
Compound ID
CP0888322
Compound Name
(2S)-1-((2S)-2-((2S)-1-((3S,6S,9S,12S,15S)-1-((2S)-1-((5S,8R,11S,14S)-19-amino-11-(3-guanidinopropyl)-19-imino-8-(mercaptomethyl)-7,10,13-trioxo-14-(5-oxopyrrolidine-2-carboxamido)-2-thia-6,9,12,18-tetraazanonadecanecarbonyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-6-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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Structure
Formula
C72H117N23O17S2
Molecular Weight
1641.006
Canonical SMILES
CSCC[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O)C(C)C
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InChI
InChI=1S/C72H117N23O17S2/c1-38(2)34-47(88-64(106)51-21-13-30-93(51)66(108)46(26-33-114-6)87-63(105)50(37-113)91-58(100)43(19-11-28-80-71(75)76)84-57(99)42(18-10-27-79-70(73)74)85-59(101)45-24-25-54(97)83-45)61(103)82-40(5)56(98)90-49(36-96)62(104)86-44(20-12-29-81-72(77)78)60(102)92-55(39(3)4)68(110)94-31-14-22-52(94)65(107)89-48(35-41-16-8-7-9-17-41)67(109)95-32-15-23-53(95)69(111)112/h7-9,16-17,38-40,42-53,55,96,113H,10-15,18-37H2,1-6H3,(H,82,103)(H,83,97)(H,84,99)(H,85,101)(H,86,104)(H,87,105)(H,88,106)(H,89,107)(H,90,98)(H,91,100)(H,92,102)(H,111,112)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t40-,42+,43-,44-,45?,46-,47-,48-,49-,50-,51-,52-,53-,55-/m1/s1
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InChIKey
XRCJWJTZFREDLU-AGZMOTLRSA-N
Physicochemical Property
logP
-5.39969
Rotatable Bonds
46
Heavy Atom Count
114
Polar Areas
624.26
Hydrogen Bond Donor Count
23
Hydrogen Bond Acceptor Count
21
Complexity
114

"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: 145948594
ChEMBL ID
CHEMBL4299537
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: PT05078, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
EC50 = 22 nM
   TI
   LI
   LO
   TS
2
EC50 = 1730 nM
   TI
   LI
   LO
   TS
3
Ki = 35 nM
   TI
   LI
   LO
   TS