General Information of the Compound
| Compound ID |
CP0431740
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]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 |
C54H78N16O10
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| Molecular Weight |
1111.32
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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/C54H78N16O10/c1-31(2)26-40(68-50(78)41(28-32-12-5-3-6-13-32)67-46(74)36(55)27-34-19-21-35(71)22-20-34)48(76)69-42(29-33-14-7-4-8-15-33)49(77)65-38(17-10-24-63-54(60)61)52(80)70-25-11-18-43(70)51(79)64-37(16-9-23-62-53(58)59)47(75)66-39(45(57)73)30-44(56)72/h3-8,12-15,19-22,31,36-43,71H,9-11,16-18,23-30,55H2,1-2H3,(H2,56,72)(H2,57,73)(H,64,79)(H,65,77)(H,66,75)(H,67,74)(H,68,78)(H,69,76)(H4,58,59,62)(H4,60,61,63)/t36-,37-,38-,39-,40-,41-,42-,43+/m0/s1
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| InChIKey |
WBWUFPXBZXKQCJ-KXEQMSFWSA-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