General Information of the Compound
| Compound ID |
CP0901789
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| Compound Name |
(2S)-2-[[2-[[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]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 |
C62H96N20O17S2
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| Molecular Weight |
1457.707
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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)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/C62H96N20O17S2/c1-32(2)18-42(59(96)77-40(54(64)91)16-17-100-9)78-60(97)44(20-37-22-65-30-71-37)75-51(89)26-70-62(99)53(33(3)4)81-55(92)34(5)73-58(95)43(19-36-21-66-39-13-11-10-12-38(36)39)79-57(94)41(14-15-47(63)85)74-50(88)25-68-48(86)23-67-49(87)24-69-56(93)46(29-101-31-72-35(6)84)80-61(98)45(28-83)76-52(90)27-82(7)8/h10-13,21-22,30,32-34,40-46,53,66,83H,14-20,23-29,31H2,1-9H3,(H2,63,85)(H2,64,91)(H,65,71)(H,67,87)(H,68,86)(H,69,93)(H,70,99)(H,72,84)(H,73,95)(H,74,88)(H,75,89)(H,76,90)(H,77,96)(H,78,97)(H,79,94)(H,80,98)(H,81,92)/t34-,40-,41-,42-,43-,44-,45-,46-,53-/m0/s1
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| InChIKey |
VEYWJVYKNCDSRA-OVQIWGQESA-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