General Information of the Compound
| Compound ID |
CP0961820
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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-((R)-1,6-diamino-1-oxohexan-2-ylamino)-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C85H122N22O20S
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| Molecular Weight |
1804.112
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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)N[C@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C85H122N22O20S/c1-47(108)72-83(125)103-65(42-54-44-94-57-18-8-7-17-56(54)57)80(122)99-60(27-29-68(89)111)76(118)104-67(46-128-38-31-62(96-49(3)110)77(119)98-61(78(120)106-72)28-30-69(90)112)81(123)100-63(40-50-22-25-55(26-23-50)127-37-35-88)79(121)101-64(41-51-21-24-52-15-5-6-16-53(52)39-51)82(124)107-85(4,32-11-13-34-87)84(126)105-59(20-10-14-36-93-48(2)109)75(117)102-66(43-70(91)113)74(116)95-45-71(114)97-58(73(92)115)19-9-12-33-86/h5-8,15-18,21-26,39,44,47,58-67,72,94,108H,9-14,19-20,27-38,40-43,45-46,86-88H2,1-4H3,(H2,89,111)(H2,90,112)(H2,91,113)(H2,92,115)(H,93,109)(H,95,116)(H,96,110)(H,97,114)(H,98,119)(H,99,122)(H,100,123)(H,101,121)(H,102,117)(H,103,125)(H,104,118)(H,105,126)(H,106,120)(H,107,124)/t47-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,72+,85+/m1/s1
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| InChIKey |
LCRNTLDCYZTUAO-AKVWGYQDSA-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