General Information of the Compound
Compound ID
CP0066208
Compound Name
Fungistat
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Synonyms
1-(4-((2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-4-(1-methylethyl)piperazine
1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
1-[4-[[(4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
Cis-1-(p-((2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-4-isopropylpiperazine
Fungistat
Gyno-Terazol
Piperazine, 1-[4-[[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(1-methylethyl)-, rel-(2R,4S)
R 42,470
R 42470
R-42470
Terazol
Terazol 3
Terazol 3 (TN)
Terazol 7
Terazol 7 & 3
Terazol 73
Terazol Cream & Suppositories
Terconazol
Terconazol [INN-Spanish]
Terconazole
Terconazole (USAN/INN)
Terconazole [USAN:INN:BAN]
Terconazolum
Terconazolum [INN-Latin]
Tercospor
Tetrazol 3
Tetrazol 7
Triaconazole
Zazole
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Structure
Formula
C26H31Cl2N5O3
Molecular Weight
532.472
Canonical SMILES
CC(C)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1
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InChI
InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1
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InChIKey
BLSQLHNBWJLIBQ-OZXSUGGESA-N
CAS
67915-31-5
Physicochemical Property
logP
4.4627
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
64.88
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
36

"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).

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PubChem ID
CID: 441383
SID: 14885475
ChEMBL ID
CHEMBL1306
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00820, Acetylcholinesterase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 21573 nM
   TI
   LI
   LO
   TS
Protein ID: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000514 DPX2 Homo sapiens (Human)  2
1
EC50 = 8900 nM
   TI
   LI
   LO
   TS
2
EC50 = 14100 nM
   TI
   LI
   LO
   TS
Protein ID: PT04880, Nuclear receptor subfamily 1 group I member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 9100 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Terconazole )
Drug Name Terconazole
Indication
Candidiasis
Approved
Target(s)
Candida Cytochrome P450 51 (Candi ERG11)
Inhibitor