General Information of the Compound
| Compound ID |
CP0385082
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| Compound Name |
5-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepin-5-yl)pentan-1-one
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| Structure |
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| Formula |
C27H34N6O3
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| Molecular Weight |
490.608
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| Canonical SMILES |
Cn1ncc2CN(C(=O)CCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
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| InChI |
InChI=1S/C27H34N6O3/c1-30-27-21(17-28-30)19-33(25-7-3-2-6-24(25)29-27)26(36)8-4-5-9-31-10-12-32(13-11-31)18-20-14-22(34)16-23(35)15-20/h2-3,6-7,14-17,29,34-35H,4-5,8-13,18-19H2,1H3
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| InChIKey |
XLKQPUKMAZZKTF-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