General Information of the Compound
| Compound ID |
CP0900231
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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)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-12-(4-benzamidobutyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C84H112N20O19S
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| Molecular Weight |
1738.008
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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](CCCCNC(=O)c2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(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/C84H112N20O19S/c1-47(105)71-82(121)100-64(42-54-44-92-57-20-10-9-19-56(54)57)79(118)96-59(28-30-67(87)107)75(114)101-66(46-124-38-32-61(94-48(2)106)76(115)95-60(77(116)103-71)29-31-68(88)108)80(119)97-62(40-49-23-26-55(27-24-49)123-37-35-86)78(117)98-63(41-50-22-25-51-15-7-8-18-53(51)39-50)81(120)104-84(3,33-12-13-34-85)83(122)102-58(21-11-14-36-91-72(111)52-16-5-4-6-17-52)74(113)99-65(43-69(89)109)73(112)93-45-70(90)110/h4-10,15-20,22-27,39,44,47,58-66,71,92,105H,11-14,21,28-38,40-43,45-46,85-86H2,1-3H3,(H2,87,107)(H2,88,108)(H2,89,109)(H2,90,110)(H,91,111)(H,93,112)(H,94,106)(H,95,115)(H,96,118)(H,97,119)(H,98,117)(H,99,113)(H,100,121)(H,101,114)(H,102,122)(H,103,116)(H,104,120)/t47-,58+,59+,60+,61+,62+,63+,64+,65+,66+,71+,84+/m1/s1
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| InChIKey |
BGBQAPZIMVTIEE-DEUFDCEZSA-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