General Information of the Compound
| Compound ID |
CP0417317
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| Compound Name |
6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepin-5-yl)hexan-1-one
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| Structure |
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| Formula |
C30H40N6O3
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| Molecular Weight |
532.689
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| Canonical SMILES |
COc1cc(CN2CCN(CCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc34)CC2)cc(OC)c1
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| InChI |
InChI=1S/C30H40N6O3/c1-33-30-24(20-31-33)22-36(28-10-7-6-9-27(28)32-30)29(37)11-5-4-8-12-34-13-15-35(16-14-34)21-23-17-25(38-2)19-26(18-23)39-3/h6-7,9-10,17-20,32H,4-5,8,11-16,21-22H2,1-3H3
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| InChIKey |
FWHCOVUYSHAHBM-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