General Information of the Compound
| Compound ID |
CP0969946
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| Compound Name |
(3S)-4-[[(3S,6R,11R,14S,17S,20S,23S,26S)-11-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-(2-amino-2-oxo-ethyl)-14-[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosan-6-yl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C102H152N32O26S2
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| Molecular Weight |
2306.67
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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| InChI |
InChI=1S/C102H152N32O26S2/c1-8-51(4)80(95(156)121-63(26-16-36-114-102(110)111)97(158)132-37-18-29-73(132)93(154)130-79(50(2)3)94(155)117-46-75(139)119-62(25-15-35-113-101(108)109)85(146)122-64(82(105)143)40-55-20-10-9-11-21-55)129-76(140)47-116-84(145)61(24-14-34-112-100(106)107)120-89(150)70-49-162-161-48-69(127-87(148)67(44-77(141)142)125-92(153)72-28-19-39-134(72)99(160)78(104)53(6)135)90(151)126-68(43-74(103)138)98(159)133-38-17-27-71(133)91(152)118-52(5)83(144)123-66(42-57-45-115-60-23-13-12-22-59(57)60)86(147)124-65(41-56-30-32-58(137)33-31-56)88(149)131-81(54(7)136)96(157)128-70/h9-13,20-23,30-33,45,50-54,61-73,78-81,115,135-137H,8,14-19,24-29,34-44,46-49,104H2,1-7H3,(H2,103,138)(H2,105,143)(H,116,145)(H,117,155)(H,118,152)(H,119,139)(H,120,150)(H,121,156)(H,122,146)(H,123,144)(H,124,147)(H,125,153)(H,126,151)(H,127,148)(H,128,157)(H,129,140)(H,130,154)(H,131,149)(H,141,142)(H4,106,107,112)(H4,108,109,113)(H4,110,111,114)/t51-,52-,53+,54+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-/m0/s1
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| InChIKey |
QCJLUUHDCHERPR-POOFHORHSA-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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Map of Molecular Bioactivity Related to the Compound
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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