General Information of the Compound
| Compound ID |
CP0927676
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid
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| Structure |
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| Formula |
C61H82N16O14S
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| Molecular Weight |
1295.492
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)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](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C61H82N16O14S/c1-32(2)21-44(74-60(90)48(26-49(63)80)72-50(81)29-67-55(85)41(62)22-36-15-17-39(79)18-16-36)57(87)76-46(24-37-27-66-42-14-10-9-13-40(37)42)56(86)70-33(3)54(84)77-52(34(4)78)61(91)68-30-51(82)71-47(25-38-28-65-31-69-38)59(89)75-45(23-35-11-7-6-8-12-35)58(88)73-43(53(64)83)19-20-92-5/h6-18,27-28,31-34,41,43-48,52,66,78-79H,19-26,29-30,62H2,1-5H3,(H2,63,80)(H2,64,83)(H,65,69)(H,67,85)(H,68,91)(H,70,86)(H,71,82)(H,72,81)(H,73,88)(H,74,90)(H,75,89)(H,76,87)(H,77,84)/t33-,34+,41-,43-,44-,45-,46-,47-,48-,52-/m0/s1
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| InChIKey |
HDJRYCQLBIVGLT-ZHFDEYGUSA-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