General Information of the Compound
| Compound ID |
CP0961148
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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]-6-amino-hexanoyl]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 |
C70H114N22O17S2
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| Molecular Weight |
1599.953
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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](CCCCN)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/C70H114N22O17S2/c1-38(2)26-50(67(106)85-46(60(74)99)22-25-110-9)88-68(107)52(28-43-30-75-36-79-43)83-57(97)32-78-70(109)59(39(3)4)91-61(100)40(5)81-66(105)51(27-42-29-76-45-17-11-10-16-44(42)45)89-65(104)49(20-21-55(73)95)87-64(103)48(19-13-15-24-72)86-63(102)47(18-12-14-23-71)82-56(96)31-77-62(101)54(35-111-37-80-41(6)94)90-69(108)53(34-93)84-58(98)33-92(7)8/h10-11,16-17,29-30,36,38-40,46-54,59,76,93H,12-15,18-28,31-35,37,71-72H2,1-9H3,(H2,73,95)(H2,74,99)(H,75,79)(H,77,101)(H,78,109)(H,80,94)(H,81,105)(H,82,96)(H,83,97)(H,84,98)(H,85,106)(H,86,102)(H,87,103)(H,88,107)(H,89,104)(H,90,108)(H,91,100)/t40-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1
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| InChIKey |
URFIBAQPJJHOGO-DWAYOYGOSA-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