General Information of the Compound
| Compound ID |
CP0394534
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C56H80N16O12
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| Molecular Weight |
1169.356
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N(CC(=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)Cc1ccc(O)cc1
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| InChI |
InChI=1S/C56H80N16O12/c1-32(2)26-44(70-51(81)43(27-34-10-5-4-6-11-34)69-50(80)42(65-33(3)73)28-35-15-19-37(74)20-16-35)53(83)71(30-36-17-21-38(75)22-18-36)31-47(77)66-40(13-8-24-64-56(61)62)54(84)72-25-9-14-45(72)52(82)67-39(12-7-23-63-55(59)60)49(79)68-41(48(58)78)29-46(57)76/h4-6,10-11,15-22,32,39-45,74-75H,7-9,12-14,23-31H2,1-3H3,(H2,57,76)(H2,58,78)(H,65,73)(H,66,77)(H,67,82)(H,68,79)(H,69,80)(H,70,81)(H4,59,60,63)(H4,61,62,64)/t39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
LFQSIIRCZLCHJR-FXRUNAACSA-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