General Information of the Compound
| Compound ID |
CP0888487
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| Compound Name |
(3S)-3-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]-4-[2-[2-[2-[[(1S)-4-amino-1-[[(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]carbamoyl]-4-oxo-butyl]amino]-2-oxo-ethoxy]ethoxy]ethylamino]-4-oxo-butanoic acid
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| Structure |
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| Formula |
C68H106N20O21S2
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| Molecular Weight |
1603.849
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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)COCCOCCNC(=O)[C@H](CC(=O)O)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/C68H106N20O21S2/c1-36(2)22-46(65(104)83-44(59(70)98)16-21-110-9)84-66(105)48(24-41-27-71-34-76-41)80-54(93)29-75-68(107)58(37(3)4)87-60(99)38(5)78-64(103)47(23-40-26-73-43-13-11-10-12-42(40)43)85-63(102)45(14-15-52(69)91)79-56(95)32-109-20-19-108-18-17-72-61(100)49(25-57(96)97)81-53(92)28-74-62(101)51(33-111-35-77-39(6)90)86-67(106)50(31-89)82-55(94)30-88(7)8/h10-13,26-27,34,36-38,44-51,58,73,89H,14-25,28-33,35H2,1-9H3,(H2,69,91)(H2,70,98)(H,71,76)(H,72,100)(H,74,101)(H,75,107)(H,77,90)(H,78,103)(H,79,95)(H,80,93)(H,81,92)(H,82,94)(H,83,104)(H,84,105)(H,85,102)(H,86,106)(H,87,99)(H,96,97)/t38-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
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| InChIKey |
BFVQQTZHZMLJOC-BDJHEDKBSA-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