General Information of the Compound
| Compound ID |
CP0389627
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| Compound Name |
2-[4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]-1-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepin-5-yl)ethanone
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| Structure |
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| Formula |
C32H36N6O3
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| Molecular Weight |
552.679
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| Canonical SMILES |
COc1cc(CN2CCN(CC2)c2ccc(CC(=O)N3Cc4cnn(C)c4Nc4ccccc34)cc2)cc(OC)c1
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| InChI |
InChI=1S/C32H36N6O3/c1-35-32-25(20-33-35)22-38(30-7-5-4-6-29(30)34-32)31(39)18-23-8-10-26(11-9-23)37-14-12-36(13-15-37)21-24-16-27(40-2)19-28(17-24)41-3/h4-11,16-17,19-20,34H,12-15,18,21-22H2,1-3H3
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| InChIKey |
UVKPOPODUXZEFY-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