General Information of the Compound
| Compound ID |
CP0956755
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(3R,8R,14S,17S,20S,23S,26S)-8-[[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]-14-[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-23-methyl-2,10,13,16,19,22,25-heptaoxo-5,6-dithia-1,9,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosan-3-yl]carbamoyl]-2-methyl-butyl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C100H148N28O25S2
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| Molecular Weight |
2206.589
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)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)NCC(=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/C100H148N28O25S2/c1-10-51(5)79(94(149)116-63(27-18-36-108-100(105)106)96(151)126-37-20-30-72(126)91(146)123-78(50(3)4)92(147)111-45-73(132)114-62(26-17-35-107-99(103)104)85(140)117-64(82(102)137)40-56-22-13-12-14-23-56)122-75(134)47-110-84(139)68-48-154-155-49-69(121-95(150)80(52(6)11-2)124-88(143)67(43-76(135)136)120-90(145)71-29-21-39-128(71)98(153)77(101)54(8)129)97(152)127-38-19-28-70(127)89(144)113-53(7)83(138)118-66(42-58-44-109-61-25-16-15-24-60(58)61)86(141)119-65(41-57-31-33-59(131)34-32-57)87(142)125-81(55(9)130)93(148)112-46-74(133)115-68/h12-16,22-25,31-34,44,50-55,62-72,77-81,109,129-131H,10-11,17-21,26-30,35-43,45-49,101H2,1-9H3,(H2,102,137)(H,110,139)(H,111,147)(H,112,148)(H,113,144)(H,114,132)(H,115,133)(H,116,149)(H,117,140)(H,118,138)(H,119,141)(H,120,145)(H,121,150)(H,122,134)(H,123,146)(H,124,143)(H,125,142)(H,135,136)(H4,103,104,107)(H4,105,106,108)/t51-,52-,53-,54+,55+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-/m0/s1
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| InChIKey |
QLAQYGVZDZQYHB-MSWSZPDXSA-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