P4A

4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

Created:	2007-12-05
Last modified:	2020-06-05

Find Related PDB Entry
2 entries where P4A is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	19

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
Synonyms	3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h-pyrazole
Systematic Name (OpenEye OEToolkits)	4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
Formula	C₁₇ H₁₆ N₂ O₃
Molecular Weight	296.321
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc3ccc(c2nnc(c2c1ccc(OC)cc1)C)c(O)c3
SMILES	CACTVS	3.341	COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC
Canonical SMILES	CACTVS	3.341	COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC
InChI	InChI	1.03	InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
InChIKey	InChI	1.03	GSBFARPNIZUMHA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08356
Name	4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
Groups	experimental
Synonyms	4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
[Pyruvate dehydrogenase [lipoamide]] kinase isozyme 4, mitochondrial	MKAARFVLRSAGSLNGAGLVPREVEHFSRYSPSPLSMKQLLDFGSENACE...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682