General Information of the Compound
| Compound ID |
CP0168317
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| Compound Name |
1-(4,4-bis(4-fluorophenyl)butyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol
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| Synonyms |
1-(4,4-bis(4-fluorophenyl)butyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol
1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-piperidinol
25TLU22Q8H
26864-56-2
4-Piperidinol,
4-Piperidinol, 1-(4,4-bis(4-fluorophenyl)butyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)-
BRN 1558826
C28H27ClF5NO
CHEMBL47050
EINECS 248-074-5
Hydroxamates
MDLAAYDRRZXJIF-UHFFFAOYSA-N
McN-JR-16,341
PENFLURIDOL
Penfluridol
Penfluridolum [INN-Latin]
R 16341
R-16341
Semap
TLP-607
UNII-25TLU22Q8H
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| Structure |
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| Formula |
C28H27ClF5NO
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| Molecular Weight |
523.973
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| Canonical SMILES |
OC1(CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Cl)c(c1)C(F)(F)F
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| InChI |
InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
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| InChIKey |
MDLAAYDRRZXJIF-UHFFFAOYSA-N
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| CAS |
26864-56-2
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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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Protein ID: PT01513, 5-hydroxytryptamine receptor 5A
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Protein ID: PT01004, Alpha-1D adrenergic receptor
Protein ID: PT02026, Alpha-2B adrenergic receptor
Protein ID: PT01598, Alpha-2C adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor
Protein ID: PT01195, D(1A) dopamine receptor
Protein ID: PT01169, D(1B) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01200, Delta-type opioid receptor
Protein ID: PT01206, Histamine H1 receptor
Protein ID: PT01357, Histamine H2 receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000035 | NIH 3T3 | Mus musculus (Mouse) | 1 |
| 1 |
IC50 = 6010 nM
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TI
LI
LO
TS
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| CL000111 | MDA-MB-231 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 5100 nM
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TI
LI
LO
TS
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Clinical Information about the Compound