General Information of the Compound
| Compound ID |
CP0499742
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| Compound Name |
(2S)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
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| Structure |
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| Formula |
C34H45ClN4O4S
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| Molecular Weight |
641.278
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| Canonical SMILES |
COc1cc(C)c(c(C)c1C)S(=O)(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N(CCCN1CCN(C)CC1)Cc1ccccc1
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| InChI |
InChI=1S/C34H45ClN4O4S/c1-25-22-32(43-5)26(2)27(3)33(25)44(41,42)36-31(23-28-12-14-30(35)15-13-28)34(40)39(24-29-10-7-6-8-11-29)17-9-16-38-20-18-37(4)19-21-38/h6-8,10-15,22,31,36H,9,16-21,23-24H2,1-5H3/t31-/m0/s1
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| InChIKey |
KLVMIPGFTQDCHG-HKBQPEDESA-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: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor