General Information of the Compound
Compound ID |
CP0962527
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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
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Molecular Weight |
2219.418
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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
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Physicochemical Property |
"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). Show/Hide
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ChEMBL ID |
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 |
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Table of Molecular Bioactivities Related to the Compound