General Information of the Compound
| Compound ID |
CP0471926
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]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 |
C61H74N10O10S2
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| Molecular Weight |
1171.457
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2cccc3ccccc23)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/C61H74N10O10S2/c1-35(2)51(60(80)81)70-58(78)50-34-82-83-61(3,4)52(71-53(73)44(63)31-39-19-14-18-38-17-8-9-20-42(38)39)59(79)68-48(29-36-15-6-5-7-16-36)55(75)67-49(32-40-33-64-45-22-11-10-21-43(40)45)57(77)65-46(23-12-13-28-62)54(74)66-47(56(76)69-50)30-37-24-26-41(72)27-25-37/h5-11,14-22,24-27,33,35,44,46-52,64,72H,12-13,23,28-32,34,62-63H2,1-4H3,(H,65,77)(H,66,74)(H,67,75)(H,68,79)(H,69,76)(H,70,78)(H,71,73)(H,80,81)/t44-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
OOUIFVDOTISXSC-LBADJZPHSA-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