General Information of the Compound
| Compound ID |
CP0386373
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| Compound Name |
(2S)-2-[[(5S,8S,11R,16R,19S)-2-(4-aminobutyl)-11-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-benzyl-19-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-1,1,4,7,10,18-hexaoxo-1lambda6,13,14-trithia-2,3,6,9,17,20-hexazacycloicosane-16-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C48H63N11O13S3
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| Molecular Weight |
1098.297
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN(CCCCN)S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C48H63N11O13S3/c1-27(2)41(48(69)70)56-46(67)39-26-74-73-25-38(54-42(63)33(50)23-40(61)62)45(66)52-35(20-28-10-4-3-5-11-28)43(64)53-36(22-30-24-51-34-13-7-6-12-32(30)34)47(68)57-59(19-9-8-18-49)75(71,72)58-37(44(65)55-39)21-29-14-16-31(60)17-15-29/h3-7,10-17,24,27,33,35-39,41,51,58,60H,8-9,18-23,25-26,49-50H2,1-2H3,(H,52,66)(H,53,64)(H,54,63)(H,55,65)(H,56,67)(H,57,68)(H,61,62)(H,69,70)/t33-,35-,36-,37-,38-,39-,41-/m0/s1
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| InChIKey |
ULPKZZLVQGONPS-WSTIWDDCSA-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