General Information of the Compound
| Compound ID |
CP0387207
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| Compound Name |
(4S)-4-[[(2S)-2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C52H79N17O13
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| Molecular Weight |
1150.31
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C52H79N17O13/c1-28(2)42(68-45(77)33(18-19-41(73)74)63-46(78)36(62-40(72)20-21-53)26-30-14-16-31(70)17-15-30)49(81)67-37(25-29-9-4-3-5-10-29)47(79)65-34(12-7-23-61-52(58)59)50(82)69-24-8-13-38(69)48(80)64-32(11-6-22-60-51(56)57)44(76)66-35(43(55)75)27-39(54)71/h3-5,9-10,14-17,28,32-38,42,70H,6-8,11-13,18-27,53H2,1-2H3,(H2,54,71)(H2,55,75)(H,62,72)(H,63,78)(H,64,80)(H,65,79)(H,66,76)(H,67,81)(H,68,77)(H,73,74)(H4,56,57,60)(H4,58,59,61)/t32-,33-,34-,35-,36-,37-,38-,42-/m0/s1
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| InChIKey |
QWBMYZNGVTYTEC-RBGIAVJZSA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT06406, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2
Protein ID: PT06431, Neuromedin-U receptor 2