General Information of the Compound
| Compound ID |
CP0754536
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| Compound Name |
(3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-((R)-2-acetamido-3-phenylpropanamido)-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)-1,4-diamino-1,4-dioxobutan-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 |
C87H115N21O22S
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| Molecular Weight |
1839.069
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| Canonical SMILES |
CC(=O)N[C@H](Cc1ccccc1)C(=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](CC(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/C87H115N21O22S/c1-46(109)73-85(128)104-65(41-53-44-95-56-18-10-9-17-55(53)56)81(124)98-57(25-28-68(90)111)75(118)105-67(45-131-36-31-60(77(120)97-58(78(121)107-73)26-29-69(91)112)99-79(122)62(96-47(2)110)38-48-13-5-4-6-14-48)83(126)101-63(39-49-20-23-54(24-21-49)130-35-34-89)80(123)102-64(40-50-19-22-51-15-7-8-16-52(51)37-50)84(127)108-87(3,32-11-12-33-88)86(129)106-59(27-30-72(115)116)76(119)103-66(43-71(93)114)82(125)100-61(74(94)117)42-70(92)113/h4-10,13-24,37,44,46,57-67,73,95,109H,11-12,25-36,38-43,45,88-89H2,1-3H3,(H2,90,111)(H2,91,112)(H2,92,113)(H2,93,114)(H2,94,117)(H,96,110)(H,97,120)(H,98,124)(H,99,122)(H,100,125)(H,101,126)(H,102,123)(H,103,119)(H,104,128)(H,105,118)(H,106,129)(H,107,121)(H,108,127)(H,115,116)/t46-,57+,58+,59+,60+,61+,62-,63+,64+,65+,66+,67+,73+,87+/m1/s1
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| InChIKey |
CIDHWNOGDZYKFM-OWIIGMFLSA-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