4-(HEPTYLOXY)PHENYL 1-BENZYL-3-(4-METHYLPHENYL)-1HPYRAZOLE-5-CARBOXYLATE

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Search structure


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	HRAAYPKZLKBEGW-UHFFFAOYSA-N
Smiles	CCCCCCCOc1ccc(OC(=O)c2cc(nn2Cc3ccccc3)c4ccc(C)cc4)cc1
InChI	InChI=1S/C31H34N2O3/c1-3-4-5-6-10-21-35-27-17-19-28(20-18-27)36-31(34)30-22-29(26-15-13-24(2)14-16-26)32-33(30)23-25-11-8-7-9-12-25/h7-9,11-20,22H,3-6,10,21,23H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H34N2O3
Molecular Weight	482.61
AlogP	8.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	13.0
Polar Surface Area	53.35
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	36.0

Assay Description	Organism	Bioactivity	Reference
Anti-inflammatory activity in carrageenan-induced Mus musculus Swiss albino (mouse) paw edema model assessed as inhibition of paw edema at 100 mg/kg, sc administered 30 min prior to carrageenan injection measured after 270 min	Mus musculus	10.0 %
Anti-inflammatory activity in carrageenan-induced Mus musculus Swiss albino (mouse) paw edema model assessed as inhibition of paw edema at 100 mg/kg, sc administered 30 min prior to carrageenan injection measured after 180 min	Mus musculus	9.0 %
Anti-inflammatory activity in carrageenan-induced Mus musculus Swiss albino (mouse) paw edema model assessed as paw swelling at 100 mg/kg, sc administered 30 min prior to carrageenan injection measured after 360 min (Rvb = 77.0 +/-3.0 x10'-2 mm)	Mus musculus	80.0 10'-2mm
Anti-inflammatory activity in carrageenan-induced Mus musculus Swiss albino (mouse) paw edema model assessed as paw swelling at 100 mg/kg, sc administered 30 min prior to carrageenan injection measured after 270 min (rvb = 75.0 +/-3.0 x10'-2 mm)	Mus musculus	68.0 10'-2mm
Anti-inflammatory activity in carrageenan-induced Mus musculus Swiss albino (mouse) paw edema model assessed as paw swelling at 100 mg/kg, sc administered 30 min prior to carrageenan injection measured after 180 min (Rvb = 51.0 +/-3.0 x10'-2 mm)	Mus musculus	47.0 10'-2mm
Anti-inflammatory activity in carrageenan-induced Mus musculus Swiss albino (mouse) paw edema model assessed as paw swelling at 100 mg/kg, sc administered 30 min prior to carrageenan injection measured after 90 min (Rvb = 38.0 +/-2.0 x10'-2 mm)	Mus musculus	42.5 10'-2mm
Acute toxicity against Mus musculus Swiss albino (mouse) assessed as morbidity after 48 hr	Mus musculus	None
Acute toxicity against Mus musculus Swiss albino (mouse) assessed as mortality after 48 hr	Mus musculus	None
Anticancer activity against Homo sapiens (human) HL60 cells assessed as cell viability at 50 uM after 48 hr by MTT assay (Rvb = 100 +/-8.41%)	Homo sapiens	108.4 %
Anticancer activity against Homo sapiens (human) HL60 cells assessed as cell viability at 50 uM after 24 hr by MTT assay (Rvb = 100 +/-3.55%)	Homo sapiens	118.1 %
Anticancer activity against Homo sapiens (human) MCF7 cells assessed as cell viability at 50 uM after 48 hr by MTT assay (100 +/-5.08%)	Homo sapiens	97.6 %
Anticancer activity against Homo sapiens (human) MCF7 cells assessed as cell viability at 50 uM after 24 hr by MTT assay (Rvb = 100 +/-2.74%)	Homo sapiens	100.5 %
Anticancer activity against Homo sapiens (human) Raji cells assessed as cell viability at 50 uM after 48 hr by MTT assay (Rvb = 100 +/-4.26%)	Homo sapiens	84.3 %
Anticancer activity against Homo sapiens (human) Raji cells assessed as cell viability at 50 uM after 24 hr by MTT assay (Rvb = 100 +/-5.02%)	Homo sapiens	76.3 %
Anticancer activity against Homo sapiens (human) HeLa cells assessed as cell viability at 50 uM after 48 hr by MTT assay (Rvb = 100 +/-3.8%)	Homo sapiens	85.3 %
Anticancer activity against Homo sapiens (human) HeLa cells assessed as cell viability at 50 uM after 24 hr by MTT assay (Rvb = 100 +/-4.13%)	Homo sapiens	109.0 %
Anticancer activity against Homo sapiens (human) estrogen-independent MDA-MB-231 cells assessed as cell viability at 50 uM after 48 hr by MTT assay (Rvb = 100 +/-3.71%)	Homo sapiens	63.2 %
Anticancer activity against Homo sapiens (human) estrogen-independent MDA-MB-231 cells assessed as cell viability at 50 uM after 24 hr by MTT assay (Rvb = 100 +/-7.08%)	Homo sapiens	114.6 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2282483
PubChem	76334421

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).