General Information of the Compound
| Compound ID |
CP0935716
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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-((R)-1,6-diamino-1-oxohexan-2-ylamino)-2-oxoethoxy)ethylamino)-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C89H129N23O22S
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| Molecular Weight |
1905.217
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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(=O)N[C@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C89H129N23O22S/c1-50(113)76-87(131)108-68(44-57-46-99-60-18-8-7-17-59(57)60)84(128)104-63(27-29-71(93)116)80(124)109-70(49-135-40-31-65(101-52(3)115)81(125)103-64(82(126)111-76)28-30-72(94)117)85(129)105-66(42-53-22-25-58(26-23-53)134-38-35-92)83(127)106-67(43-54-21-24-55-15-5-6-16-56(55)41-54)86(130)112-89(4,32-11-13-34-91)88(132)110-62(20-10-14-36-97-51(2)114)79(123)107-69(45-73(95)118)78(122)100-47-74(119)98-37-39-133-48-75(120)102-61(77(96)121)19-9-12-33-90/h5-8,15-18,21-26,41,46,50,61-70,76,99,113H,9-14,19-20,27-40,42-45,47-49,90-92H2,1-4H3,(H2,93,116)(H2,94,117)(H2,95,118)(H2,96,121)(H,97,114)(H,98,119)(H,100,122)(H,101,115)(H,102,120)(H,103,125)(H,104,128)(H,105,129)(H,106,127)(H,107,123)(H,108,131)(H,109,124)(H,110,132)(H,111,126)(H,112,130)/t50-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,76+,89+/m1/s1
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| InChIKey |
KRYZOVLAJZECOT-ALNXNBDASA-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