General Information of the Compound
| Compound ID |
CP0850920
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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]-3-hydroxy-propanoyl]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 |
C64H100N20O19S2
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| Molecular Weight |
1517.759
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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](CO)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/C64H100N20O19S2/c1-32(2)18-42(59(98)77-40(54(66)93)16-17-104-9)79-60(99)44(20-37-22-67-30-71-37)74-50(90)24-70-64(103)53(33(3)4)83-55(94)34(5)73-58(97)43(19-36-21-68-39-13-11-10-12-38(36)39)80-57(96)41(14-15-49(65)89)78-63(102)47(28-87)81-61(100)45(26-85)75-51(91)23-69-56(95)48(29-105-31-72-35(6)88)82-62(101)46(27-86)76-52(92)25-84(7)8/h10-13,21-22,30,32-34,40-48,53,68,85-87H,14-20,23-29,31H2,1-9H3,(H2,65,89)(H2,66,93)(H,67,71)(H,69,95)(H,70,103)(H,72,88)(H,73,97)(H,74,90)(H,75,91)(H,76,92)(H,77,98)(H,78,102)(H,79,99)(H,80,96)(H,81,100)(H,82,101)(H,83,94)/t34-,40-,41-,42-,43-,44-,45-,46-,47-,48-,53-/m0/s1
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| InChIKey |
XNRHGZCDDKNHLQ-LOBNYJLJSA-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