General Information of the Compound
| Compound ID |
CP0534405
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| Compound Name |
(1R)-1-[(4S)-1-[(1R)-1-[(2S)-2-[[(5R)-2-amino-5-propan-2-yl-4,5-dihydroimidazol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethyl]-3-[(4-tert-butylcyclohexyl)methyl]-2-iminoimidazolidin-4-yl]ethanol
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| Formula |
C35H59N7O
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| Molecular Weight |
593.905
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| Canonical SMILES |
CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H]([C@@H](C)O)N(CC2CCC(CC2)C(C)(C)C)C1=N
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| InChI |
InChI=1S/C35H59N7O/c1-24(2)30-20-38-33(36)40(30)22-29-13-10-18-39(29)32(19-26-11-8-7-9-12-26)42-23-31(25(3)43)41(34(42)37)21-27-14-16-28(17-15-27)35(4,5)6/h7-9,11-12,24-25,27-32,37,43H,10,13-23H2,1-6H3,(H2,36,38)/t25-,27?,28?,29+,30+,31+,32-/m1/s1
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| InChIKey |
SMMDVRPOQHVKBQ-MFNYXIFISA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor