General Information of the Compound
| Compound ID |
CP0386697
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| Compound Name |
(2R)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-4-methylpentan-1-one
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| Structure |
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| Formula |
C25H30ClN3O
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| Molecular Weight |
423.988
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| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)N1CCC(CC1)=C1c2ccc(Cl)cc2CCc2cccnc12
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| InChI |
InChI=1S/C25H30ClN3O/c1-16(2)14-22(27)25(30)29-12-9-17(10-13-29)23-21-8-7-20(26)15-19(21)6-5-18-4-3-11-28-24(18)23/h3-4,7-8,11,15-16,22H,5-6,9-10,12-14,27H2,1-2H3/t22-/m1/s1
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| InChIKey |
DUCSQMQJPSZEAW-JOCHJYFZSA-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: PT01206, Histamine H1 receptor
Protein ID: PT06208, Sodium-dependent neutral amino acid transporter B(0)AT2