General Information of the Compound
Compound ID
CP0902554
Compound Name
(R)-2-((S)-1-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-5-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-9-isobutyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-3-(3,5-dicyclopentyl-4-hydroxyphenyl)propanoic acid
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Formula
C80H126N22O17
Molecular Weight
1668.025
Canonical SMILES
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cc(C2CCCC2)c(O)c(C2CCCC2)c1)C(=O)O
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InChI
InChI=1S/C80H126N22O17/c1-4-5-21-55(76(116)102-35-16-27-63(102)75(115)98-59(78(118)119)39-46-37-50(47-17-6-7-18-47)66(106)51(38-46)48-19-8-9-20-48)95-73(113)61-25-14-33-100(61)65(105)42-89-67(107)52(22-10-11-30-81)92-71(111)58(40-49-41-86-44-90-49)97-72(112)60(43-103)99-70(110)57(36-45(2)3)96-68(108)53(23-12-31-87-79(82)83)93-74(114)62-26-15-34-101(62)77(117)56(24-13-32-88-80(84)85)94-69(109)54-28-29-64(104)91-54/h37-38,41,44-45,47-48,52-63,103,106H,4-36,39-40,42-43,81H2,1-3H3,(H,86,90)(H,89,107)(H,91,104)(H,92,111)(H,93,114)(H,94,109)(H,95,113)(H,96,108)(H,97,112)(H,98,115)(H,99,110)(H,118,119)(H4,82,83,87)(H4,84,85,88)/t52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,63-/m0/s1
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InChIKey
KAFAQRZARHZWOC-GENUFQOQSA-N
Physicochemical Property
logP
-1.56936
Rotatable Bonds
46
Heavy Atom Count
119
Polar Areas
608.19
Hydrogen Bond Donor Count
21
Hydrogen Bond Acceptor Count
20
Complexity
119

"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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ChEMBL ID
CHEMBL4861483
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
CL000025 HEK-293T Homo sapiens (Human)  2
1
EC50 = 16 nM
   TI
   LI
   LO
   TS
2
EC50 = 111 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 361 nM
   TI
   LI
   LO
   TS
2
Ki = 1.6 nM
   TI
   LI
   LO
   TS