General Information of the Compound
| Compound ID |
CP0456590
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| Compound Name |
3-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]-1-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepin-5-yl)propan-1-one
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| Structure |
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| Formula |
C33H38N6O3
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| Molecular Weight |
566.706
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| Canonical SMILES |
COc1cc(CN2CCN(CC2)c2ccccc2CCC(=O)N2Cc3cnn(C)c3Nc3ccccc23)cc(OC)c1
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| InChI |
InChI=1S/C33H38N6O3/c1-36-33-26(21-34-36)23-39(31-11-7-5-9-29(31)35-33)32(40)13-12-25-8-4-6-10-30(25)38-16-14-37(15-17-38)22-24-18-27(41-2)20-28(19-24)42-3/h4-11,18-21,35H,12-17,22-23H2,1-3H3
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| InChIKey |
NYQYIJOHBOZXCO-UHFFFAOYSA-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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor