General Information of the Compound
| Compound ID |
CP0970588
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| Compound Name |
(5R,8S,11S,17S,20S,23S,26S,29S,32R)-32-[(2-aminoacetyl)amino]-23-(3-amino-3-oxopropyl)-17-(carboxymethyl)-26-[3-(diaminomethylideneamino)propyl]-29-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-7,10,16,19,22,25,28,31-octaoxo-3,34-dithia-6,9,15,18,21,24,27,30,40-nonazatricyclo[34.3.1.011,15]tetraconta-1(39),36(40),37-triene-5-carboxylic acid
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| Structure |
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| Formula |
C53H74N16O16S2
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| Molecular Weight |
1255.405
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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](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=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/C53H74N16O16S2/c1-26(71)43-50(82)63-32(11-5-15-58-53(56)57)44(76)62-33(13-14-40(55)72)45(77)64-34(17-27-20-59-31-10-3-2-9-30(27)31)46(78)65-35(18-42(74)75)51(83)69-16-6-12-39(69)49(81)66-36(21-70)47(79)67-38(52(84)85)25-87-23-29-8-4-7-28(60-29)22-86-24-37(48(80)68-43)61-41(73)19-54/h2-4,7-10,20,26,32-39,43,59,70-71H,5-6,11-19,21-25,54H2,1H3,(H2,55,72)(H,61,73)(H,62,76)(H,63,82)(H,64,77)(H,65,78)(H,66,81)(H,67,79)(H,68,80)(H,74,75)(H,84,85)(H4,56,57,58)/t26-,32+,33+,34+,35+,36+,37+,38+,39+,43+/m1/s1
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| InChIKey |
AHUASSRRNVGIET-NNRVURHBSA-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