General Information of the Compound
| Compound ID |
CP0922997
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-6-amino-hexanoyl]amino]-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]pentanediamide
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| Structure |
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| Formula |
C67H107N21O18S2
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| Molecular Weight |
1558.856
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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](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C67H107N21O18S2/c1-35(2)22-46(63(102)81-43(57(70)96)19-21-107-9)84-64(103)48(24-40-26-71-33-75-40)78-53(93)28-74-67(106)56(36(3)4)87-58(97)37(5)77-62(101)47(23-39-25-72-42-15-11-10-14-41(39)42)85-61(100)45(17-18-52(69)92)83-60(99)44(16-12-13-20-68)82-65(104)49(30-89)79-54(94)27-73-59(98)51(32-108-34-76-38(6)91)86-66(105)50(31-90)80-55(95)29-88(7)8/h10-11,14-15,25-26,33,35-37,43-51,56,72,89-90H,12-13,16-24,27-32,34,68H2,1-9H3,(H2,69,92)(H2,70,96)(H,71,75)(H,73,98)(H,74,106)(H,76,91)(H,77,101)(H,78,93)(H,79,94)(H,80,95)(H,81,102)(H,82,104)(H,83,99)(H,84,103)(H,85,100)(H,86,105)(H,87,97)/t37-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1
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| InChIKey |
PVBSLLGNVPTSHY-KTSADDIUSA-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