General Information of the Compound
| Compound ID |
CP0734663
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| Compound Name |
(3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-((S)-4-amino-1-((S)-1,5-diamino-1,5-dioxopentan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
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| Structure |
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| Formula |
C79H108N20O21S
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| Molecular Weight |
1705.919
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)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/C79H108N20O21S/c1-41(100)66-77(118)95-58(37-47-39-87-50-13-7-6-12-49(47)50)73(114)91-52(21-25-62(83)103)68(109)96-60(40-121-33-28-55(88-42(2)101)70(111)90-53(71(112)98-66)22-26-63(84)104)75(116)92-56(35-43-15-18-48(19-16-43)120-32-31-81)72(113)93-57(36-44-14-17-45-10-4-5-11-46(45)34-44)76(117)99-79(3,29-8-9-30-80)78(119)97-54(23-27-65(106)107)69(110)94-59(38-64(85)105)74(115)89-51(67(86)108)20-24-61(82)102/h4-7,10-19,34,39,41,51-60,66,87,100H,8-9,20-33,35-38,40,80-81H2,1-3H3,(H2,82,102)(H2,83,103)(H2,84,104)(H2,85,105)(H2,86,108)(H,88,101)(H,89,115)(H,90,111)(H,91,114)(H,92,116)(H,93,113)(H,94,110)(H,95,118)(H,96,109)(H,97,119)(H,98,112)(H,99,117)(H,106,107)/t41-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,66+,79+/m1/s1
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| InChIKey |
AXHDTRLJDUVXJP-KSIMUTONSA-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