General Information of the Compound
| Compound ID |
CP0505607
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| Compound Name |
(4-(2-((S)-1-amino-2-methylpropyl)-4-methylphenyl)piperazin-1-yl)((3S,4R)-4-(4-chlorophenyl)-1-(1-isobutylpiperidin-4-yl)pyrrolidin-3-yl)methanone
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| Structure |
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| Formula |
C35H52ClN5O
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| Molecular Weight |
594.288
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| Canonical SMILES |
CC(C)CN1CCC(CC1)N1C[C@H]([C@@H](C1)c1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1ccc(C)cc1[C@@H](N)C(C)C
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| InChI |
InChI=1S/C35H52ClN5O/c1-24(2)21-38-14-12-29(13-15-38)41-22-31(27-7-9-28(36)10-8-27)32(23-41)35(42)40-18-16-39(17-19-40)33-11-6-26(5)20-30(33)34(37)25(3)4/h6-11,20,24-25,29,31-32,34H,12-19,21-23,37H2,1-5H3/t31-,32+,34-/m0/s1
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| InChIKey |
KTWJIKZJTCIIJJ-MVIDNBQJSA-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