General Information of the Compound
| Compound ID |
CP0442321
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| Compound Name |
4-Amino-N-[(R)-1-(4-chloro-benzyl)-2-oxo-2-(4-{2-[(2-thiophen-2-yl-ethylamino)-methyl]-phenyl}-piperazin-1-yl)-ethyl]-butyramide
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| Structure |
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| Formula |
C30H38ClN5O2S
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| Molecular Weight |
568.187
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| Canonical SMILES |
NCCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
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| InChI |
InChI=1S/C30H38ClN5O2S/c31-25-11-9-23(10-12-25)21-27(34-29(37)8-3-14-32)30(38)36-18-16-35(17-19-36)28-7-2-1-5-24(28)22-33-15-13-26-6-4-20-39-26/h1-2,4-7,9-12,20,27,33H,3,8,13-19,21-22,32H2,(H,34,37)/t27-/m1/s1
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| InChIKey |
SPKUFMODEUMWTR-HHHXNRCGSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor