EcoDrugPlus


Synonyms	Lmi-1195
Status
Molecule Category	UNKNOWN
UNII	XCG95AYX3B

Synonyms

Lmi-1195

Status

Molecule Category

UNKNOWN

UNII

XCG95AYX3B


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


InChI Key	ZYULQCDNUYJBRI-UHFFFAOYSA-N
Smiles	N=C(N)NCc1ccc(OCCCF)c(Br)c1
InChI	InChI=1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)

InChI Key

ZYULQCDNUYJBRI-UHFFFAOYSA-N

Smiles

N=C(N)NCc1ccc(OCCCF)c(Br)c1

InChI

InChI=1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)

Property Name	Value
Molecular Formula	C11H15BrFN3O
Molecular Weight	304.16
AlogP	2.17
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	71.13
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H15BrFN3O

Molecular Weight

304.16

AlogP

2.17

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

71.13

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

17.0

Resources	Reference
ChEMBL	CHEMBL4300856
FDA SRS	XCG95AYX3B
PubChem	59470534
SureChEMBL	SCHEMBL10305089

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL


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).

FLUBROBENGUANE

Structure

Physicochemical Descriptors

Related Entries

Cross References