General Information of the Compound
| Compound ID |
CP0430544
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| Compound Name |
2-[2-[4-[(3,5-dihydroxyphenyl)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 |
C30H32N6O3
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| Molecular Weight |
524.625
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| Canonical SMILES |
Cn1ncc2CN(C(=O)Cc3ccccc3N3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
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| InChI |
InChI=1S/C30H32N6O3/c1-33-30-23(18-31-33)20-36(28-9-5-3-7-26(28)32-30)29(39)16-22-6-2-4-8-27(22)35-12-10-34(11-13-35)19-21-14-24(37)17-25(38)15-21/h2-9,14-15,17-18,32,37-38H,10-13,16,19-20H2,1H3
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| InChIKey |
HWHMMCVXCZIKMQ-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