General Information of the Compound
| Compound ID |
CP0903761
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| Compound Name |
(S)-4-(4-((S)-2-((S)-2-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-((R)-2-acetamido-5-guanidinopentanamido)-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carboxamido)-3-(4-(2-aminoethoxy)phenyl)propanamido)-3-(naphthalen-2-yl)propanamido)tetrahydro-2H-pyran-4-carboxamido)-5-((S)-4-amino-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C83H113N23O23S
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| Molecular Weight |
1833.022
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| Canonical SMILES |
CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCOCC2)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/C83H113N23O23S/c1-42(107)68-80(126)102-60(37-48-40-93-51-11-6-5-10-50(48)51)76(122)96-53(19-22-63(85)109)71(117)103-62(41-130-33-25-56(73(119)95-54(74(120)105-68)20-23-64(86)110)97-70(116)52(94-43(2)108)12-7-29-92-82(90)91)78(124)99-58(35-44-14-17-49(18-15-44)129-32-28-84)75(121)100-59(36-45-13-16-46-8-3-4-9-47(46)34-45)79(125)106-83(26-30-128-31-27-83)81(127)104-55(21-24-67(113)114)72(118)101-61(39-66(88)112)77(123)98-57(69(89)115)38-65(87)111/h3-6,8-11,13-18,34,40,42,52-62,68,93,107H,7,12,19-33,35-39,41,84H2,1-2H3,(H2,85,109)(H2,86,110)(H2,87,111)(H2,88,112)(H2,89,115)(H,94,108)(H,95,119)(H,96,122)(H,97,116)(H,98,123)(H,99,124)(H,100,121)(H,101,118)(H,102,126)(H,103,117)(H,104,127)(H,105,120)(H,106,125)(H,113,114)(H4,90,91,92)/t42-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,68+/m1/s1
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| InChIKey |
MHKBFTGGAOGBOW-WACDCVNISA-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