General Information of the Compound
| Compound ID |
CP0437079
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| Compound Name |
(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-(2-carbamoylhydrazinyl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C42H64N12O12S2
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| Molecular Weight |
993.18
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NNC(N)=O
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| InChI |
InChI=1S/C42H64N12O12S2/c1-5-22(4)34-40(64)47-25(12-13-31(43)56)35(59)48-28(19-32(44)57)36(60)50-29(20-68-67-16-14-33(58)46-27(37(61)51-34)18-23-8-10-24(55)11-9-23)41(65)54-15-6-7-30(54)39(63)49-26(17-21(2)3)38(62)52-53-42(45)66/h8-11,21-22,25-30,34,55H,5-7,12-20H2,1-4H3,(H2,43,56)(H2,44,57)(H,46,58)(H,47,64)(H,48,59)(H,49,63)(H,50,60)(H,51,61)(H,52,62)(H3,45,53,66)/t22-,25-,26-,27-,28-,29-,30-,34-/m0/s1
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| InChIKey |
GFKRRSIEQSCIEB-MPYLLPLASA-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