General Information of the Compound
| Compound ID |
CP0579524
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| Compound Name |
(9R,12S,15S,17R,21S,27S,30S,33S,36S,39S,42S,45R,48R,51S,54S,60S)-60-acetamido-36-(2-amino-2-oxoethyl)-39-(4-carbamimidamidobutyl)-48-(carboxymethyl)-17-hydroxy-27-[(1R)-1-hydroxyethyl]-30-(hydroxymethyl)-12,33-bis(1H-indol-3-ylmethyl)-42-(2-methylsulfanylethyl)-4,11,14,20,26,29,32,35,38,41,44,47,50,53,59,65,68-heptadecaoxo-51-(pyridin-2-ylmethyl)-7,62,71-trithia-1,3,10,13,19,25,28,31,34,37,40,43,46,49,52,58,66-heptadecazahexacyclo[43.22.5.13,66.015,19.021,25.054,58]triheptacontane-9-carboxylic acid
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| Structure |
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| Formula |
C95H129N25O26S4
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| Molecular Weight |
2165.494
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@H](CC(O)=O)C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(N)=N)NC1=O)[C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C95H129N25O26S4/c1-50(122)79-93(144)119-29-13-21-72(119)92(143)120-42-55(124)37-73(120)90(141)109-63(35-53-41-102-59-18-7-5-16-57(53)59)83(134)113-70(94(145)146)46-150-33-25-77(128)117-48-115-47-116(49-117)76(127)24-32-149-45-69(103-51(2)123)91(142)118-28-12-20-71(118)89(140)110-64(36-54-14-8-10-26-99-54)84(135)108-66(39-78(129)130)86(137)112-68(44-148-31-23-75(115)126)88(139)105-61(22-30-147-3)81(132)104-60(19-9-11-27-100-95(97)98)80(131)107-65(38-74(96)125)85(136)106-62(82(133)111-67(43-121)87(138)114-79)34-52-40-101-58-17-6-4-15-56(52)58/h4-8,10,14-18,26,40-41,50,55,60-73,79,101-102,121-122,124H,9,11-13,19-25,27-39,42-49H2,1-3H3,(H2,96,125)(H,103,123)(H,104,132)(H,105,139)(H,106,136)(H,107,131)(H,108,135)(H,109,141)(H,110,140)(H,111,133)(H,112,137)(H,113,134)(H,114,138)(H,129,130)(H,145,146)(H4,97,98,100)/t50-,55-,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70+,71+,72+,73+,79+/m1/s1
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| InChIKey |
PUGADMMHLFKTDQ-NNDJLWKZSA-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