General Information of the Compound
| Compound ID |
CP0959563
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[[(7S,13S,16S,19S,22S,25R)-4-[[(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]carbamoyl]-7-(3-guanidinopropyl)-13-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-19-(1H-indol-3-ylmethyl)-22-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-25-yl]carbamoyl]-3-oxo-propyl]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 |
C103H156N32O26S2
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| Molecular Weight |
2322.713
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)C1CSSC[C@H](NC(=O)[C@H](CC(N)=O)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)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)N[C@@H](CCCNC(=N)N)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/C103H156N32O26S2/c1-10-51(5)80(97(158)122-64(28-19-37-115-103(111)112)99(160)134-38-20-30-73(134)94(155)130-79(50(3)4)95(156)117-46-75(140)120-62(26-17-35-113-101(107)108)85(146)123-65(83(106)144)40-56-22-13-12-14-23-56)132-92(153)71-49-163-162-48-70(129-88(149)68(43-74(104)139)127-98(159)81(52(6)11-2)131-90(151)69(44-77(142)143)126-93(154)72-29-21-39-135(72)100(161)78(105)54(8)136)91(152)119-53(7)84(145)124-67(42-58-45-116-61-25-16-15-24-60(58)61)87(148)125-66(41-57-31-33-59(138)34-32-57)89(150)133-82(55(9)137)96(157)118-47-76(141)121-63(86(147)128-71)27-18-36-114-102(109)110/h12-16,22-25,31-34,45,50-55,62-73,78-82,116,136-138H,10-11,17-21,26-30,35-44,46-49,105H2,1-9H3,(H2,104,139)(H2,106,144)(H,117,156)(H,118,157)(H,119,152)(H,120,140)(H,121,141)(H,122,158)(H,123,146)(H,124,145)(H,125,148)(H,126,154)(H,127,159)(H,128,147)(H,129,149)(H,130,155)(H,131,151)(H,132,153)(H,133,150)(H,142,143)(H4,107,108,113)(H4,109,110,114)(H4,111,112,115)/t51-,52-,53-,54+,55+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71?,72-,73-,78-,79-,80-,81-,82-/m0/s1
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| InChIKey |
XVNKWVXSSPEOTE-GLSRBLSESA-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