General Information of the Compound
| Compound ID |
CP0952922
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| Compound Name |
(S)-5-(2-((2S,5S,8S,11S,21S)-11-((S)-1-((S)-1-amino-1-oxo-5-phenylpentan-2-ylamino)-3-(2'-ethyl-4'-methoxybiphenyl-4-yl)-1-oxopropan-2-ylcarbamoyl)-2-(2-fluorobenzyl)-5-((R)-1-hydroxyethyl)-8-(hydroxymethyl)-2-methyl-3,6,9,15,22-pentaoxo-1,4,7,10,16-pentaazacyclodocosan-21-ylamino)-2-oxoethylamino)-4-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-2-methylpropanamido)-5-oxopentanoic acid
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| Structure |
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| Formula |
C75H100FN15O17
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| Molecular Weight |
1502.711
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@](C)(Cc3ccccc3F)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
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| InChI |
InChI=1S/C75H100FN15O17/c1-7-46-36-50(108-6)30-31-51(46)47-28-26-45(27-29-47)35-58(68(102)84-54(64(78)98)23-15-19-44-17-9-8-10-18-44)86-67(101)55-24-16-25-60(94)80-34-14-13-22-56(70(104)91-75(5,38-48-20-11-12-21-52(48)76)73(107)89-63(43(2)93)71(105)87-59(41-92)69(103)85-55)83-61(95)40-81-66(100)57(32-33-62(96)97)88-72(106)74(3,4)90-65(99)53(77)37-49-39-79-42-82-49/h8-12,17-18,20-21,26-31,36,39,42-43,53-59,63,92-93H,7,13-16,19,22-25,32-35,37-38,40-41,77H2,1-6H3,(H2,78,98)(H,79,82)(H,80,94)(H,81,100)(H,83,95)(H,84,102)(H,85,103)(H,86,101)(H,87,105)(H,88,106)(H,89,107)(H,90,99)(H,91,104)(H,96,97)/t43-,53+,54+,55+,56+,57+,58+,59+,63+,75+/m1/s1
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| InChIKey |
UAWQOJPPXFIHFG-PQGZZJJASA-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