General Information of the Compound
| Compound ID |
CP0940793
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| Compound Name |
(2S)-2-[[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]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 |
C60H93N19O16S2
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| Molecular Weight |
1400.655
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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)CNC(=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/C60H93N19O16S2/c1-31(2)18-41(57(92)74-39(52(62)87)16-17-96-9)75-58(93)43(20-36-22-63-29-68-36)72-49(85)25-67-60(95)51(32(3)4)78-53(88)33(5)70-56(91)42(19-35-21-64-38-13-11-10-12-37(35)38)76-55(90)40(14-15-46(61)82)71-48(84)24-65-47(83)23-66-54(89)45(28-97-30-69-34(6)81)77-59(94)44(27-80)73-50(86)26-79(7)8/h10-13,21-22,29,31-33,39-45,51,64,80H,14-20,23-28,30H2,1-9H3,(H2,61,82)(H2,62,87)(H,63,68)(H,65,83)(H,66,89)(H,67,95)(H,69,81)(H,70,91)(H,71,84)(H,72,85)(H,73,86)(H,74,92)(H,75,93)(H,76,90)(H,77,94)(H,78,88)/t33-,39-,40-,41-,42-,43-,44-,45-,51-/m0/s1
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| InChIKey |
RKHYXBBBRBSHDU-IENTYHPUSA-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