General Information of the Compound
Compound ID
CP0963266
Compound Name
(2S)-5-[2-[2-[2-[2-[2-[2-[[(1S)-1-[[(1R)-1-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1R)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[(2S,3aS,7aS)-2-[[(1S)-2-[(2S)-2-[[(1R)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-iodophenyl)methyl]-2-oxo-ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-ethyl]carbamoyl]-5-amino-pentyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-methyl-carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-5-guanidino-pentyl]carbamoyl]-4-amino-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-5-guanidino-pentyl]amino]-2-oxo-ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxo-pentanoic acid
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Formula
C119H185IN34O28
Molecular Weight
2666.903
Canonical SMILES
CCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
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InChI
InChI=1S/C119H185IN34O28/c1-5-21-97(158)141-85(114(175)176)42-44-96(157)132-50-54-179-56-58-181-68-98(159)133-51-55-180-57-59-182-69-99(160)140-80(26-12-15-46-134-116(123)124)102(163)143-81(28-17-48-136-118(127)128)103(164)144-82(41-43-95(122)156)104(165)145-84(27-13-16-47-135-117(125)126)112(173)152-52-19-31-91(152)107(168)146-83(29-18-49-137-119(129)130)111(172)151(4)93(60-71(2)3)109(170)150-89(67-155)106(167)147-86(64-78-65-131-70-139-78)105(166)142-79(25-11-14-45-121)101(162)138-66-100(161)154-90-30-10-9-24-76(90)63-94(154)110(171)148-87(61-73-35-39-77(120)40-36-73)113(174)153-53-20-32-92(153)108(169)149-88(115(177)178)62-72-33-37-75(38-34-72)74-22-7-6-8-23-74/h6-8,22-23,33-40,65,70-71,76,79-94,155H,5,9-21,24-32,41-64,66-69,121H2,1-4H3,(H2,122,156)(H,131,139)(H,132,157)(H,133,159)(H,138,162)(H,140,160)(H,141,158)(H,142,166)(H,143,163)(H,144,164)(H,145,165)(H,146,168)(H,147,167)(H,148,171)(H,149,169)(H,150,170)(H,175,176)(H,177,178)(H4,123,124,134)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)/t76-,79-,80-,81+,82-,83+,84-,85-,86-,87-,88+,89-,90-,91-,92-,93-,94-/m0/s1
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InChIKey
WGESEVVNWGLOMP-KUMCOXFNSA-N
Physicochemical Property
logP
-4.55862
Rotatable Bonds
85
Heavy Atom Count
182
Polar Areas
965.78
Hydrogen Bond Donor Count
32
Hydrogen Bond Acceptor Count
32
Complexity
182

"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
CHEMBL4753509
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: PT06297, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.24 nM
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