General Information of the Compound
| Compound ID |
CP0384722
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3aS,7aS)-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]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C58H84N16O10
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| Molecular Weight |
1165.412
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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)N1[C@H]2CCCC[C@H]2C[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/C58H84N16O10/c1-33(2)27-43(72-54(82)44(29-34-13-5-3-6-14-34)71-50(78)39(59)28-36-21-23-38(75)24-22-36)52(80)73-45(30-35-15-7-4-8-16-35)53(81)69-41(19-12-26-67-58(64)65)56(84)74-46-20-10-9-17-37(46)31-47(74)55(83)68-40(18-11-25-66-57(62)63)51(79)70-42(49(61)77)32-48(60)76/h3-8,13-16,21-24,33,37,39-47,75H,9-12,17-20,25-32,59H2,1-2H3,(H2,60,76)(H2,61,77)(H,68,83)(H,69,81)(H,70,79)(H,71,78)(H,72,82)(H,73,80)(H4,62,63,66)(H4,64,65,67)/t37-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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| InChIKey |
UAZBFDJEBXWAOT-AOVWUHPVSA-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