General Information of the Compound
| Compound ID |
CP0898983
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| Compound Name |
6-N1N-(1-formylethyl)-2-aminoacetamide9-(4-aminobutyl)-15,18,30-tribenzyl-12-carbamoylmethyl-27,33-di(1-hydroxyethyl)-36-hydroxymethyl-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-3,4-dithia-8,11,14,17,20,23,26,29,32,35,38-undecaazacyclooctatriacontane-1-carboxylic acid21-L-2-amino-3-(1H-3-indolyl)propanal24-4-fluoro-1-methylbenzene
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| Structure |
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| Formula |
C79H100FN17O19S2
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| Molecular Weight |
1674.901
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| Canonical SMILES |
C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
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| InChI |
InChI=1S/C79H100FN17O19S2/c1-42(85-64(102)37-82)67(103)94-61-40-117-118-41-62(79(115)116)95-75(111)60(39-98)93-78(114)66(44(3)100)97-74(110)57(33-47-21-11-6-12-22-47)92-77(113)65(43(2)99)96-73(109)56(34-48-26-28-50(80)29-27-48)89-71(107)58(35-49-38-84-52-24-14-13-23-51(49)52)90-70(106)55(32-46-19-9-5-10-20-46)87-69(105)54(31-45-17-7-4-8-18-45)88-72(108)59(36-63(83)101)91-68(104)53(86-76(61)112)25-15-16-30-81/h4-14,17-24,26-29,38,42-44,53-62,65-66,84,98-100H,15-16,25,30-37,39-41,81-82H2,1-3H3,(H2,83,101)(H,85,102)(H,86,112)(H,87,105)(H,88,108)(H,89,107)(H,90,106)(H,91,104)(H,92,113)(H,93,114)(H,94,103)(H,95,111)(H,96,109)(H,97,110)(H,115,116)/t42-,43+,44+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,65-,66-/m0/s1
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| InChIKey |
XXUOOQREUFQRJA-GHKDZDAUSA-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
Protein ID: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor
Cell-based Assay