General Information of the Compound
| Compound ID |
CP0557071
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| Compound Name |
(3S)-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(4R,7S,13S,19S,22S,25R)-4-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-7-[(2S)-butan-2-yl]-13-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-22-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-25-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Formula |
C93H144N28O26S2
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| Molecular Weight |
2134.479
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C93H144N28O26S2/c1-10-46(5)72-87(143)114-61(90(146)120-34-18-26-64(120)84(140)116-71(45(3)4)85(141)104-40-67(127)108-55(23-16-32-102-93(99)100)78(134)109-56(75(96)131)36-51-20-13-12-14-21-51)44-149-148-43-60(81(137)110-57(37-52-27-29-53(124)30-28-52)79(135)118-74(50(9)123)86(142)105-41-66(126)107-54(22-15-31-101-92(97)98)77(133)103-42-68(128)115-72)113-76(132)48(7)106-82(138)62-24-17-33-119(62)89(145)59(38-65(94)125)112-88(144)73(47(6)11-2)117-80(136)58(39-69(129)130)111-83(139)63-25-19-35-121(63)91(147)70(95)49(8)122/h12-14,20-21,27-30,45-50,54-64,70-74,122-124H,10-11,15-19,22-26,31-44,95H2,1-9H3,(H2,94,125)(H2,96,131)(H,103,133)(H,104,141)(H,105,142)(H,106,138)(H,107,126)(H,108,127)(H,109,134)(H,110,137)(H,111,139)(H,112,144)(H,113,132)(H,114,143)(H,115,128)(H,116,140)(H,117,136)(H,118,135)(H,129,130)(H4,97,98,101)(H4,99,100,102)/t46-,47-,48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-,73-,74-/m0/s1
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| InChIKey |
MMTYRTLFYIEBSW-BAKIUPPASA-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