General Information of the Compound
Compound ID
CP0964695
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-acetamido-5-oxo-pentanoic acid
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Formula
C117H181IN34O28
Molecular Weight
2638.849
Canonical SMILES
CC(=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/C117H181IN34O28/c1-69(2)58-92(107(168)148-88(65-153)104(165)145-85(62-77-63-129-68-137-77)103(164)140-78(23-10-13-43-119)99(160)136-64-98(159)152-89-28-9-8-22-75(89)61-93(152)108(169)146-86(59-72-33-37-76(118)38-34-72)111(172)151-51-19-30-91(151)106(167)147-87(113(175)176)60-71-31-35-74(36-32-71)73-20-6-5-7-21-73)149(4)109(170)82(27-17-47-135-117(127)128)144-105(166)90-29-18-50-150(90)110(171)83(25-12-15-45-133-115(123)124)143-102(163)81(39-41-94(120)155)142-101(162)80(26-16-46-134-116(125)126)141-100(161)79(24-11-14-44-132-114(121)122)139-97(158)67-180-57-55-178-53-49-131-96(157)66-179-56-54-177-52-48-130-95(156)42-40-84(112(173)174)138-70(3)154/h5-7,20-21,31-38,63,68-69,75,78-93,153H,8-19,22-30,39-62,64-67,119H2,1-4H3,(H2,120,155)(H,129,137)(H,130,156)(H,131,157)(H,136,160)(H,138,154)(H,139,158)(H,140,164)(H,141,161)(H,142,162)(H,143,163)(H,144,166)(H,145,165)(H,146,169)(H,147,167)(H,148,168)(H,173,174)(H,175,176)(H4,121,122,132)(H4,123,124,133)(H4,125,126,134)(H4,127,128,135)/t75-,78-,79-,80+,81-,82+,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-/m0/s1
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InChIKey
ANIKCRQFWYKOQG-CGAGTDCHSA-N
Physicochemical Property
logP
-5.33882
Rotatable Bonds
83
Heavy Atom Count
180
Polar Areas
965.78
Hydrogen Bond Donor Count
32
Hydrogen Bond Acceptor Count
32
Complexity
180

"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
CHEMBL4791658
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 = 0.92 nM
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