General Information of the Compound
| Compound ID |
CP0966235
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| Compound Name |
(S)-2-((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-(4-acetamidobutyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-(2-(2-amino-2-oxoethoxy)ethylamino)-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C83H117N21O21S
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| Molecular Weight |
1777.042
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(N)=O
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| InChI |
InChI=1S/C83H117N21O21S/c1-46(105)71-81(122)100-63(40-53-42-92-56-16-8-7-15-55(53)56)78(119)96-58(24-26-66(86)108)74(115)101-65(45-126-36-28-60(94-48(3)107)75(116)95-59(76(117)103-71)25-27-67(87)109)79(120)97-61(38-49-19-22-54(23-20-49)125-34-31-85)77(118)98-62(39-50-18-21-51-13-5-6-14-52(51)37-50)80(121)104-83(4,29-10-11-30-84)82(123)102-57(17-9-12-32-90-47(2)106)73(114)99-64(41-68(88)110)72(113)93-43-70(112)91-33-35-124-44-69(89)111/h5-8,13-16,18-23,37,42,46,57-65,71,92,105H,9-12,17,24-36,38-41,43-45,84-85H2,1-4H3,(H2,86,108)(H2,87,109)(H2,88,110)(H2,89,111)(H,90,106)(H,91,112)(H,93,113)(H,94,107)(H,95,116)(H,96,119)(H,97,120)(H,98,118)(H,99,114)(H,100,122)(H,101,115)(H,102,123)(H,103,117)(H,104,121)/t46-,57+,58+,59+,60+,61+,62+,63+,64+,65+,71+,83+/m1/s1
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| InChIKey |
JVGNACTWAOTLKB-CXJVFSCFSA-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