General Information of the Compound
| Compound ID |
CP0389890
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C57H96N18O11
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| Molecular Weight |
1209.51
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)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/C57H96N18O11/c1-4-5-14-38(49(80)70-40(16-10-23-66-57(62)63)55(86)75-26-11-17-45(75)54(85)69-39(15-9-22-65-56(60)61)50(81)71-41(48(59)79)32-46(58)77)68-51(82)42(29-34(2)3)72-53(84)44(30-35-12-7-6-8-13-35)73-52(83)43(31-36-18-20-37(76)21-19-36)67-47(78)33-74-27-24-64-25-28-74/h18-21,34-35,38-45,64,76H,4-17,22-33H2,1-3H3,(H2,58,77)(H2,59,79)(H,67,78)(H,68,82)(H,69,85)(H,70,80)(H,71,81)(H,72,84)(H,73,83)(H4,60,61,65)(H4,62,63,66)/t38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
BTZNOUKMCVFAKM-FKRLEHQTSA-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: PT06431, Neuromedin-U receptor 2
Protein ID: PT04426, Neuromedin-U receptor 2