General Information of the Compound
Compound ID
CP0962527
Compound Name
(2R)-2-[[(2S)-1-[(2S)-2-[[(2S,3aS,7aS)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-6-guanidino-hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-6-guanidino-hexanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-amino-hexanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-3-(4-iodophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
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Formula
C100H152IN31O19
Molecular Weight
2219.418
Canonical SMILES
CC(=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
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InChI
InChI=1S/C100H152IN31O19/c1-57(2)48-79(129(4)93(147)70(27-17-45-116-100(110)111)124-89(143)77-29-18-46-130(77)94(148)71(25-12-15-43-114-98(106)107)123-86(140)69(39-40-81(103)135)122-85(139)68(26-16-44-115-99(108)109)121-84(138)67(119-58(3)134)24-11-14-42-113-97(104)105)91(145)128-75(55-133)88(142)125-72(52-65-53-112-56-118-65)87(141)120-66(23-10-13-41-102)83(137)117-54-82(136)132-76-28-9-8-22-63(76)51-80(132)92(146)126-73(49-60-33-37-64(101)38-34-60)95(149)131-47-19-30-78(131)90(144)127-74(96(150)151)50-59-31-35-62(36-32-59)61-20-6-5-7-21-61/h5-7,20-21,31-38,53,56-57,63,66-80,133H,8-19,22-30,39-52,54-55,102H2,1-4H3,(H2,103,135)(H,112,118)(H,117,137)(H,119,134)(H,120,141)(H,121,138)(H,122,139)(H,123,140)(H,124,143)(H,125,142)(H,126,146)(H,127,144)(H,128,145)(H,150,151)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)/t63-,66-,67-,68+,69-,70+,71-,72-,73-,74+,75-,76-,77-,78-,79-,80-/m0/s1
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InChIKey
WVQCTWHNLDAKIJ-WDWRTLIPSA-N
Physicochemical Property
logP
-2.98722
Rotatable Bonds
62
Heavy Atom Count
151
Polar Areas
804.26
Hydrogen Bond Donor Count
28
Hydrogen Bond Acceptor Count
24
Complexity
151

"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
CHEMBL4778333
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 = 1.95 nM
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