General Information of the Compound
Compound ID |
CP0964695
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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
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Molecular Weight |
2638.849
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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
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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