General Information of the Compound
| Compound ID |
CP0380180
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-37-amino-34-(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-19-[(4-fluorophenyl)methyl]-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
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| Structure |
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| Formula |
C74H92FN15O17S2
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| Molecular Weight |
1546.77
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](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)NC(=O)[C@@H](N)CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)[C@@H](C)O
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| InChI |
InChI=1S/C74H92FN15O17S2/c1-40(92)61-72(104)86-55(32-44-20-10-5-11-21-44)70(102)90-62(41(2)93)73(105)87-58(37-91)71(103)88-59(74(106)107)39-109-108-38-49(77)63(95)80-51(24-14-15-29-76)64(96)85-57(35-60(78)94)68(100)82-52(30-42-16-6-3-7-17-42)65(97)81-53(31-43-18-8-4-9-19-43)66(98)84-56(34-46-36-79-50-23-13-12-22-48(46)50)67(99)83-54(69(101)89-61)33-45-25-27-47(75)28-26-45/h3-13,16-23,25-28,36,40-41,49,51-59,61-62,79,91-93H,14-15,24,29-35,37-39,76-77H2,1-2H3,(H2,78,94)(H,80,95)(H,81,97)(H,82,100)(H,83,99)(H,84,98)(H,85,96)(H,86,104)(H,87,105)(H,88,103)(H,89,101)(H,90,102)(H,106,107)/t40-,41-,49+,51+,52+,53+,54+,55+,56-,57+,58+,59-,61+,62+/m1/s1
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| InChIKey |
AJVHBIHBNFGOHB-BZDRKYDISA-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