General Information of the Compound
Compound ID
CP0962723
Compound Name
(S)-2-((S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanamido)propanoic acid
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Formula
C54H85N15O12
Molecular Weight
1136.367
Canonical SMILES
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)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)N[C@@H](C)C(=O)O)C(C)C
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InChI
InChI=1S/C54H85N15O12/c1-7-8-17-35(55)51(78)68-22-13-19-41(68)49(76)64-37(24-30(2)3)46(73)63-39(26-34-27-58-29-60-34)47(74)66-40(28-70)48(75)62-36(18-12-21-59-54(56)57)44(71)67-43(31(4)5)52(79)69-23-14-20-42(69)50(77)65-38(25-33-15-10-9-11-16-33)45(72)61-32(6)53(80)81/h9-11,15-16,27,29-32,35-43,70H,7-8,12-14,17-26,28,55H2,1-6H3,(H,58,60)(H,61,72)(H,62,75)(H,63,73)(H,64,76)(H,65,77)(H,66,74)(H,67,71)(H,80,81)(H4,56,57,59)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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InChIKey
LRPLPDZEHADDNQ-KXPJEIABSA-N
Physicochemical Property
logP
-1.84983
Rotatable Bonds
32
Heavy Atom Count
81
Polar Areas
418.45
Hydrogen Bond Donor Count
14
Hydrogen Bond Acceptor Count
14
Complexity
81

"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
CHEMBL4782415
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 = 57 nM
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