General Information of the Compound
| Compound ID |
CP0468097
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| Compound Name |
(R)-2-Amino-1-(4-{2-[(R)-2-(3,4-dichloro-phenyl)-4-(3,5-dimethyl-benzoyl)-piperazin-1-yl]-2-oxo-ethylamino}-piperidin-1-yl)-3-(1H-indol-3-yl)-propan-1-one
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| Structure |
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| Formula |
C37H42Cl2N6O3
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| Molecular Weight |
689.688
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| Canonical SMILES |
Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(Cl)c(Cl)c1)C(=O)CNC1CCN(CC1)C(=O)[C@H](N)Cc1c[nH]c2ccccc12
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| InChI |
InChI=1S/C37H42Cl2N6O3/c1-23-15-24(2)17-26(16-23)36(47)44-13-14-45(34(22-44)25-7-8-30(38)31(39)18-25)35(46)21-41-28-9-11-43(12-10-28)37(48)32(40)19-27-20-42-33-6-4-3-5-29(27)33/h3-8,15-18,20,28,32,34,41-42H,9-14,19,21-22,40H2,1-2H3/t32-,34+/m1/s1
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| InChIKey |
PAHVPEPWQTXJBD-CWTKIQHKSA-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: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor