General Information of the Compound
| Compound ID |
CP0421219
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| Compound Name |
(3S)-N-((1R)-1-[(4-Fluorophenyl)methyl]-2-{(2S)-4-[(1S)-2-(methylamino)-1-(2-naphthalenylmethyl)-2-oxoethyl]-3-oxo-2-propyl-1-piperazinyl}-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
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| Structure |
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| Formula |
C40H44FN5O4
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| Molecular Weight |
677.821
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| Canonical SMILES |
CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1
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| InChI |
InChI=1S/C40H44FN5O4/c1-3-8-35-40(50)46(36(38(48)42-2)23-27-13-16-28-9-4-5-10-29(28)21-27)20-19-45(35)39(49)34(22-26-14-17-32(41)18-15-26)44-37(47)33-24-30-11-6-7-12-31(30)25-43-33/h4-7,9-18,21,33-36,43H,3,8,19-20,22-25H2,1-2H3,(H,42,48)(H,44,47)/t33-,34+,35-,36-/m0/s1
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| InChIKey |
SYYCZXDFWBANLC-WLPVSNDTSA-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: PT00911, Melanocyte-stimulating hormone receptor