General Information of the Compound
| Compound ID |
CP0498184
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-10-(3-aminopropyl)-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 |
C60H72N10O10S2
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| Molecular Weight |
1157.43
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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](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C60H72N10O10S2/c1-34(2)50(59(79)80)69-57(77)49-33-81-82-60(3,4)51(70-52(72)43(62)30-38-18-12-17-37-16-8-9-19-41(37)38)58(78)67-47(28-35-14-6-5-7-15-35)54(74)66-48(31-39-32-63-44-21-11-10-20-42(39)44)56(76)64-45(22-13-27-61)53(73)65-46(55(75)68-49)29-36-23-25-40(71)26-24-36/h5-12,14-21,23-26,32,34,43,45-51,63,71H,13,22,27-31,33,61-62H2,1-4H3,(H,64,76)(H,65,73)(H,66,74)(H,67,78)(H,68,75)(H,69,77)(H,70,72)(H,79,80)/t43-,45-,46-,47-,48+,49-,50-,51-/m0/s1
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| InChIKey |
WYVQICYWEBAXRA-LIAWXVJMSA-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