General Information of the Compound
| Compound ID |
CP0576840
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| Compound Name |
(5R,8S,11S,14S,17S,20R)-20-[(2-aminoacetyl)amino]-11-(3-amino-3-oxopropyl)-14-[3-(diaminomethylideneamino)propyl]-17-(hydroxymethyl)-7,10,13,16,19-pentaoxo-8-propan-2-yl-3,22-dithia-6,9,12,15,18,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxylic acid
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| Structure |
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| Formula |
C34H54N12O10S2
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| Molecular Weight |
855.014
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC1=O)C(O)=O)n2)NC(=O)CN
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| InChI |
InChI=1S/C34H54N12O10S2/c1-17(2)27-32(54)45-24(33(55)56)16-58-14-19-6-3-5-18(40-19)13-57-15-23(41-26(49)11-35)31(53)44-22(12-47)30(52)42-20(7-4-10-39-34(37)38)28(50)43-21(29(51)46-27)8-9-25(36)48/h3,5-6,17,20-24,27,47H,4,7-16,35H2,1-2H3,(H2,36,48)(H,41,49)(H,42,52)(H,43,50)(H,44,53)(H,45,54)(H,46,51)(H,55,56)(H4,37,38,39)/t20-,21-,22-,23-,24-,27-/m0/s1
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| InChIKey |
UKWWKZPGXBTTQB-IPTDFQASSA-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