General Information of the Compound
| Compound ID |
CP0900237
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C81H114N24O23S
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| Molecular Weight |
1824.015
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C81H114N24O23S/c1-41(106)68-80(127)103-59(34-45-37-92-50-13-6-4-11-48(45)50)78(125)99-53(20-23-62(83)109)73(120)104-61(40-129-31-26-56(94-42(2)107)74(121)97-54(75(122)105-68)21-24-63(84)110)79(126)100-57(32-43-16-18-46(108)19-17-43)76(123)101-58(33-44-36-91-49-12-5-3-10-47(44)49)77(124)96-52(15-9-28-90-81(87)88)71(118)98-55(22-25-67(114)115)72(119)102-60(35-64(85)111)70(117)93-38-65(112)89-29-30-128-39-66(113)95-51(69(86)116)14-7-8-27-82/h3-6,10-13,16-19,36-37,41,51-61,68,91-92,106,108H,7-9,14-15,20-35,38-40,82H2,1-2H3,(H2,83,109)(H2,84,110)(H2,85,111)(H2,86,116)(H,89,112)(H,93,117)(H,94,107)(H,95,113)(H,96,124)(H,97,121)(H,98,118)(H,99,125)(H,100,126)(H,101,123)(H,102,119)(H,103,127)(H,104,120)(H,105,122)(H,114,115)(H4,87,88,90)/t41-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,68+/m1/s1
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| InChIKey |
ZVXRSFQBDBOOGS-CKQZFAFJSA-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