General Information of the Compound
| Compound ID |
CP0382211
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]-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]-N-[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]butanediamide
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| Structure |
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| Formula |
C67H107N19O12S2
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| Molecular Weight |
1434.848
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)[C@@H](N)CS)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(=O)NCCCCCC(=O)N[C@@H](CS)C(N)=O
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| InChI |
InChI=1S/C67H107N19O12S2/c1-40(2)33-47(83-62(95)48(34-41-19-7-3-8-20-41)79-55(88)27-11-5-15-29-75-58(91)44(68)38-99)61(94)84-49(35-42-21-9-4-10-22-42)63(96)82-46(25-18-32-78-67(73)74)65(98)86-52-26-14-13-23-43(52)36-53(86)64(97)81-45(24-17-31-77-66(71)72)60(93)85-50(37-54(69)87)59(92)76-30-16-6-12-28-56(89)80-51(39-100)57(70)90/h3-4,7-10,19-22,40,43-53,99-100H,5-6,11-18,23-39,68H2,1-2H3,(H2,69,87)(H2,70,90)(H,75,91)(H,76,92)(H,79,88)(H,80,89)(H,81,97)(H,82,96)(H,83,95)(H,84,94)(H,85,93)(H4,71,72,77)(H4,73,74,78)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
WYWILZFAEKZNSS-ZOOWYRFPSA-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