General Information of the Compound
| Compound ID |
CP0970510
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| Compound Name |
(5R,8S,11S,14S,17S,20R)-5-[(2-aminoacetyl)amino]-14-(3-amino-3-oxo-propyl)-11-(3-guanidinopropyl)-8-[(1R)-1-hydroxyethyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-3,22-dithia-7,10,13,16,19,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-20-carboxylic acid
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| Structure |
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| Formula |
C41H57N13O10S2
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| Molecular Weight |
956.122
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCc2cccc(n2)CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C41H57N13O10S2/c1-21(55)34-39(62)51-27(10-5-13-46-41(44)45)35(58)50-28(11-12-32(43)56)36(59)52-29(14-22-16-47-26-9-3-2-8-25(22)26)37(60)53-31(40(63)64)20-66-18-24-7-4-6-23(48-24)17-65-19-30(38(61)54-34)49-33(57)15-42/h2-4,6-9,16,21,27-31,34,47,55H,5,10-15,17-20,42H2,1H3,(H2,43,56)(H,49,57)(H,50,58)(H,51,62)(H,52,59)(H,53,60)(H,54,61)(H,63,64)(H4,44,45,46)/t21-,27+,28+,29+,30+,31+,34+/m1/s1
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| InChIKey |
JXNLDHOMBNHQLT-INDSUJOGSA-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