General Information of the Compound
| Compound ID |
CP0389563
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| Compound Name |
(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C53H83N17O10
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| Molecular Weight |
1118.356
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N)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(=O)NC(C)(C)C(N)=O
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| InChI |
InChI=1S/C53H83N17O10/c1-30(2)26-35(65-44(75)37(68-49(80)52(3,4)60)28-32-18-11-8-12-19-32)42(73)66-36(27-31-16-9-7-10-17-31)43(74)64-34(21-14-24-62-51(58)59)47(78)70-25-15-22-39(70)46(77)63-33(20-13-23-61-50(56)57)41(72)67-38(29-40(54)71)45(76)69-53(5,6)48(55)79/h7-12,16-19,30,33-39H,13-15,20-29,60H2,1-6H3,(H2,54,71)(H2,55,79)(H,63,77)(H,64,74)(H,65,75)(H,66,73)(H,67,72)(H,68,80)(H,69,76)(H4,56,57,61)(H4,58,59,62)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
PJEHVZMSSMHRIX-ZTYVOHGWSA-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: PT04426, Neuromedin-U receptor 2