General Information of the Compound
| Compound ID |
CP0453873
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C51H68N10O10S2
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| Molecular Weight |
1045.299
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C51H68N10O10S2/c1-28(2)41(50(70)71)60-48(68)40-27-72-73-51(4,5)42(61-43(63)29(3)53)49(69)58-38(23-30-13-7-6-8-14-30)45(65)57-39(25-32-26-54-35-16-10-9-15-34(32)35)47(67)55-36(17-11-12-22-52)44(64)56-37(46(66)59-40)24-31-18-20-33(62)21-19-31/h6-10,13-16,18-21,26,28-29,36-42,54,62H,11-12,17,22-25,27,52-53H2,1-5H3,(H,55,67)(H,56,64)(H,57,65)(H,58,69)(H,59,66)(H,60,68)(H,61,63)(H,70,71)/t29-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
VBFFANNJTGEFOZ-MUVJKTISSA-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