General Information of the Compound
| Compound ID |
CP0391857
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-16-[(4-iodophenyl)methyl]-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 |
C50H63IN10O12S2
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| Molecular Weight |
1187.15
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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](Cc2ccc(I)cc2)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/C50H63IN10O12S2/c1-26(2)42(50(72)73)61-49(71)40-25-75-74-24-39(59-43(65)33(53)22-41(63)64)48(70)57-36(19-27-10-14-30(51)15-11-27)45(67)58-38(21-29-23-54-34-8-4-3-7-32(29)34)47(69)55-35(9-5-6-18-52)44(66)56-37(46(68)60-40)20-28-12-16-31(62)17-13-28/h3-4,7-8,10-17,23,26,33,35-40,42,54,62H,5-6,9,18-22,24-25,52-53H2,1-2H3,(H,55,69)(H,56,66)(H,57,70)(H,58,67)(H,59,65)(H,60,68)(H,61,71)(H,63,64)(H,72,73)/t33-,35-,36-,37-,38-,39-,40-,42-/m0/s1
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| InChIKey |
FAZKACLBWZFQSM-LOWSNRHLSA-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