General Information of the Compound
Compound ID
CP0964144
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-(3-carboxypropanoylamino)-5-oxo-pentanoic acid
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Formula
C119H183IN34O30
Molecular Weight
2696.885
Canonical SMILES
CC(C)C[C@@H](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)N(C)C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCC(=O)O)C(=O)O
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InChI
InChI=1S/C119H183IN34O30/c1-70(2)59-92(109(172)150-88(66-155)106(169)147-85(63-77-64-131-69-139-77)105(168)142-78(22-9-12-44-121)101(164)138-65-99(161)154-89-27-8-7-21-75(89)62-93(154)110(173)148-86(60-72-32-36-76(120)37-33-72)113(176)153-52-18-29-91(153)108(171)149-87(115(179)180)61-71-30-34-74(35-31-71)73-19-5-4-6-20-73)151(3)111(174)82(26-16-48-137-119(129)130)146-107(170)90-28-17-51-152(90)112(175)83(24-11-14-46-135-117(125)126)145-104(167)81(38-40-94(122)156)144-103(166)80(25-15-47-136-118(127)128)143-102(165)79(23-10-13-45-134-116(123)124)140-98(160)68-184-58-56-182-54-50-133-97(159)67-183-57-55-181-53-49-132-95(157)41-39-84(114(177)178)141-96(158)42-43-100(162)163/h4-6,19-20,30-37,64,69-70,75,78-93,155H,7-18,21-29,38-63,65-68,121H2,1-3H3,(H2,122,156)(H,131,139)(H,132,157)(H,133,159)(H,138,164)(H,140,160)(H,141,158)(H,142,168)(H,143,165)(H,144,166)(H,145,167)(H,146,170)(H,147,169)(H,148,173)(H,149,171)(H,150,172)(H,162,163)(H,177,178)(H,179,180)(H4,123,124,134)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)/t75-,78-,79-,80+,81-,82+,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-/m0/s1
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InChIKey
FSHDNAAOTDFCNE-CGAGTDCHSA-N
Physicochemical Property
logP
-5.49392
Rotatable Bonds
86
Heavy Atom Count
184
Polar Areas
1003.08
Hydrogen Bond Donor Count
33
Hydrogen Bond Acceptor Count
33
Complexity
184

"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
CHEMBL4740291
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 = 0.49 nM
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