General Information of the Compound
| Compound ID |
CP0387209
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C60H81N15O12
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| Molecular Weight |
1204.401
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)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/C60H81N15O12/c1-34(2)28-44(72-57(85)47(32-37-16-19-38-12-6-7-13-39(38)29-37)74-55(83)45(68-51(79)24-25-61)31-36-17-20-40(76)21-18-36)54(82)73-46(30-35-10-4-3-5-11-35)56(84)70-42(22-23-49(62)77)59(87)75-27-9-15-48(75)58(86)69-41(14-8-26-67-60(65)66)53(81)71-43(52(64)80)33-50(63)78/h3-7,10-13,16-21,29,34,41-48,76H,8-9,14-15,22-28,30-33,61H2,1-2H3,(H2,62,77)(H2,63,78)(H2,64,80)(H,68,79)(H,69,86)(H,70,84)(H,71,81)(H,72,85)(H,73,82)(H,74,83)(H4,65,66,67)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
KVMQQQQDTSXOLN-VTWSTLNFSA-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