General Information of the Compound
| Compound ID |
CP0880511
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| Compound Name |
(3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-((S)-2-acetamido-4-methylpentanamido)-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 |
C84H117N21O22S
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| Molecular Weight |
1805.052
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| Canonical SMILES |
CC(=O)N[C@@H](CC(C)C)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/C84H117N21O22S/c1-43(2)34-59(93-45(4)107)76(119)96-57-28-33-128-42-64(102-72(115)54(22-25-65(87)108)95-78(121)62(38-50-41-92-53-15-9-8-14-52(50)53)101-82(125)70(44(3)106)104-75(118)55(94-74(57)117)23-26-66(88)109)80(123)98-60(36-46-17-20-51(21-18-46)127-32-31-86)77(120)99-61(37-47-16-19-48-12-6-7-13-49(48)35-47)81(124)105-84(5,29-10-11-30-85)83(126)103-56(24-27-69(112)113)73(116)100-63(40-68(90)111)79(122)97-58(71(91)114)39-67(89)110/h6-9,12-21,35,41,43-44,54-64,70,92,106H,10-11,22-34,36-40,42,85-86H2,1-5H3,(H2,87,108)(H2,88,109)(H2,89,110)(H2,90,111)(H2,91,114)(H,93,107)(H,94,117)(H,95,121)(H,96,119)(H,97,122)(H,98,123)(H,99,120)(H,100,116)(H,101,125)(H,102,115)(H,103,126)(H,104,118)(H,105,124)(H,112,113)/t44-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,70+,84+/m1/s1
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| InChIKey |
QFFQWBOXUYJESF-JHGPBYKISA-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