General Information of the Compound
| Compound ID |
CP0479969
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanediamide
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| Formula |
C37H44N6O6
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| Molecular Weight |
668.795
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| Canonical SMILES |
CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
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| InChI |
InChI=1S/C37H44N6O6/c1-22(2)33(40-23(3)44)36(48)41-29(17-18-32(38)45)35(47)42-30(19-24-13-15-26(16-14-24)25-9-5-4-6-10-25)37(49)43-21-28-12-8-7-11-27(28)20-31(43)34(39)46/h4-16,22,29-31,33H,17-21H2,1-3H3,(H2,38,45)(H2,39,46)(H,40,44)(H,41,48)(H,42,47)/t29-,30+,31-,33-/m0/s1
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| InChIKey |
DBLMJXPJVZLBMB-JCCQREKTSA-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