EcoDrugPlus


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 ...

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


InChI Key	XPJBOIPYRCQQLR-UHFFFAOYSA-N
Smiles	Cc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Br
InChI	InChI=1S/C17H22BrN3O/c1-11-14(18)15(21(5)20-11)16(22)19-10-12-6-8-13(9-7-12)17(2,3)4/h6-9H,10H2,1-5H3,(H,19,22)

InChI Key

XPJBOIPYRCQQLR-UHFFFAOYSA-N

Smiles

Cc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Br

InChI

InChI=1S/C17H22BrN3O/c1-11-14(18)15(21(5)20-11)16(22)19-10-12-6-8-13(9-7-12)17(2,3)4/h6-9H,10H2,1-5H3,(H,19,22)

Property Name	Value
Molecular Formula	C17H22BrN3O
Molecular Weight	364.28
AlogP	3.99
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.92
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H22BrN3O

Molecular Weight

364.28

AlogP

3.99

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.92

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

22.0

Resources	Reference
ChEMBL	CHEMBL2286070
PubChem	14460757

Resources

Reference

ChEMBL

CHEMBL2286070

PubChem

14460757


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).

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).

4-BROMO-N-(4-TERT-BUTYLBENZYL)-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References