General Information of the Compound
| Compound ID |
CP0410376
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]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 |
C57H85N17O10
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| Molecular Weight |
1168.416
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCCN)NC(C)=O)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/C57H85N17O10/c1-33(2)28-43(71-53(82)45(31-36-22-23-37-16-7-8-17-38(37)29-36)72-49(78)39(67-34(3)75)18-9-10-24-58)51(80)73-44(30-35-14-5-4-6-15-35)52(81)69-41(20-12-26-66-57(63)64)55(84)74-27-13-21-46(74)54(83)68-40(19-11-25-65-56(61)62)50(79)70-42(48(60)77)32-47(59)76/h4-8,14-17,22-23,29,33,39-46H,9-13,18-21,24-28,30-32,58H2,1-3H3,(H2,59,76)(H2,60,77)(H,67,75)(H,68,83)(H,69,81)(H,70,79)(H,71,82)(H,72,78)(H,73,80)(H4,61,62,65)(H4,63,64,66)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
FEEFNUHNOXJGEG-QVWIHFFISA-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: PT06406, Neuromedin-U receptor 1
Protein ID: PT02993, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2
Protein ID: PT06431, Neuromedin-U receptor 2