General Information of the Compound
| Compound ID |
CP0882710
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| Compound Name |
(3S,6R,9S,12S,15S,18S,21S,24S)-15-((1H-indol-3-yl)methyl)-24-amino-12-(4-aminobutyl)-18-benzyl-3-carbamoyl-9-(4-hydroxybenzyl)-21-isopropyl-6-(mercaptomethyl)-2-methyl-5,8,11,14,17,20,23-heptaoxo-4,7,10,13,16,19,22-heptaazahexacosan-26-oic acid
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| Formula |
C52H71N11O11S
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| Molecular Weight |
1058.273
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
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| InChI |
InChI=1S/C52H71N11O11S/c1-28(2)43(45(55)67)62-51(73)41(27-75)61-49(71)38(23-31-17-19-33(64)20-18-31)58-47(69)37(16-10-11-21-53)57-50(72)40(24-32-26-56-36-15-9-8-14-34(32)36)59-48(70)39(22-30-12-6-5-7-13-30)60-52(74)44(29(3)4)63-46(68)35(54)25-42(65)66/h5-9,12-15,17-20,26,28-29,35,37-41,43-44,56,64,75H,10-11,16,21-25,27,53-54H2,1-4H3,(H2,55,67)(H,57,72)(H,58,69)(H,59,70)(H,60,74)(H,61,71)(H,62,73)(H,63,68)(H,65,66)/t35-,37-,38-,39-,40-,41-,43-,44-/m0/s1
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| InChIKey |
REIJWEGIIFXBKT-LXJAOZTISA-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