General Information of the Compound
| Compound ID |
CP0382210
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| Compound Name |
(2S)-N-[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-2-[[(2S)-2-[[(2S)-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]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C63H101N19O12S2
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| Molecular Weight |
1380.756
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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)N1CCC[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/C63H101N19O12S2/c1-38(2)32-44(79-58(91)45(33-39-18-7-3-8-19-39)75-51(84)25-11-5-13-27-71-54(87)41(64)36-95)57(90)80-46(34-40-20-9-4-10-21-40)59(92)78-43(23-16-30-74-63(69)70)61(94)82-31-17-24-49(82)60(93)77-42(22-15-29-73-62(67)68)56(89)81-47(35-50(65)83)55(88)72-28-14-6-12-26-52(85)76-48(37-96)53(66)86/h3-4,7-10,18-21,38,41-49,95-96H,5-6,11-17,22-37,64H2,1-2H3,(H2,65,83)(H2,66,86)(H,71,87)(H,72,88)(H,75,84)(H,76,85)(H,77,93)(H,78,92)(H,79,91)(H,80,90)(H,81,89)(H4,67,68,73)(H4,69,70,74)/t41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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| InChIKey |
FNLRHCKDWBNOEN-IAUAMBRNSA-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