General Information of the Compound
| Compound ID |
CP0940795
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| Compound Name |
(S)-N1-((5S,8S,11S,17S,20S,23S)-11-((1H-imidazol-5-yl)methyl)-5-carbamoyl-24-(1H-indol-3-yl)-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazatetracosan-23-yl)-2-((S)-2-(2-(4-((6S,9R)-9-((acetamidomethylthio)methyl)-6-(hydroxymethyl)-2-methyl-4,7,10,13-tetraoxo-2,5,8,11,14-pentaazahexadecan-16-yl)piperazin-1-yl)acetamido)-3-hydroxypropanamido)pentanediamide
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| Structure |
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| Formula |
C69H110N22O18S2
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| Molecular Weight |
1599.909
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CN1CCN(CCNC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C69H110N22O18S2/c1-38(2)24-48(65(105)83-46(60(71)100)16-23-110-9)85-66(106)50(26-43-28-72-36-77-43)80-56(97)30-76-69(109)59(39(3)4)88-61(101)40(5)79-64(104)49(25-42-27-74-45-13-11-10-12-44(42)45)86-63(103)47(14-15-54(70)95)84-67(107)51(33-92)82-58(99)32-91-21-19-90(20-22-91)18-17-73-55(96)29-75-62(102)53(35-111-37-78-41(6)94)87-68(108)52(34-93)81-57(98)31-89(7)8/h10-13,27-28,36,38-40,46-53,59,74,92-93H,14-26,29-35,37H2,1-9H3,(H2,70,95)(H2,71,100)(H,72,77)(H,73,96)(H,75,102)(H,76,109)(H,78,94)(H,79,104)(H,80,97)(H,81,98)(H,82,99)(H,83,105)(H,84,107)(H,85,106)(H,86,103)(H,87,108)(H,88,101)/t40-,46-,47-,48-,49-,50-,51-,52-,53-,59-/m0/s1
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| InChIKey |
DZPSZIFNCZVOKB-USAPKUQSSA-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: PT02814, Gastrin-releasing peptide receptor
Protein ID: PT06389, Neuromedin-B receptor