General Information of the Compound
Compound ID
CP0495399
Compound Name
(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(3,5-dicyclopentyl-4-phenylmethoxyphenyl)propanoic acid
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Structure
Formula
C62H93N13O12
Molecular Weight
1212.505
Canonical SMILES
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)C\C=C/C[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cc(C2CCCC2)c(OCc2ccccc2)c(c1)C1CCCC1)C(O)=O
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InChI
InChI=1S/C62H93N13O12/c1-37(2)30-48-58(82)74-50(35-76)59(83)71-46(23-11-10-22-44(64)54(78)69-47(57(81)72-48)25-14-28-67-62(65)66)56(80)70-45(24-12-13-27-63)55(79)68-34-52(77)75-29-15-26-51(75)60(84)73-49(61(85)86)33-39-31-42(40-18-6-7-19-40)53(43(32-39)41-20-8-9-21-41)87-36-38-16-4-3-5-17-38/h3-5,10-11,16-17,31-32,37,40-41,44-51,76H,6-9,12-15,18-30,33-36,63-64H2,1-2H3,(H,68,79)(H,69,78)(H,70,80)(H,71,83)(H,72,81)(H,73,84)(H,74,82)(H,85,86)(H4,65,66,67)/b11-10-/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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InChIKey
MFVUAFDQPMHIKF-AOMSCDDSSA-N
Physicochemical Property
logP
1.33187
Rotatable Bonds
26
Heavy Atom Count
87
Polar Areas
404.71
Hydrogen Bond Donor Count
14
Hydrogen Bond Acceptor Count
14
Complexity
87

"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: 166627374
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)  1
1
Ki = 2670 nM
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