EcoDrugPlus


Keyword(s):	Natural Toxins ; Human Metabolites
Molecule Category	Free-form

Keyword(s):

Natural Toxins ; Human Metabolites

Molecule Category

Free-form


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


InChI Key	VXPWQNBKEIVYIS-OAHLLOKOSA-N
Smiles	C[C@H](c1ccccc1)Nc1cc(ccn1)c1c(c2ccc(cc2)F)nc([nH]1)SC
InChI	InChI=1S/C23H21FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H,25,26)(H,27,28)/t15-/m1/s1

InChI Key

VXPWQNBKEIVYIS-OAHLLOKOSA-N

Smiles

C[C@H](c1ccccc1)Nc1cc(ccn1)c1c(c2ccc(cc2)F)nc([nH]1)SC

InChI

InChI=1S/C23H21FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H,25,26)(H,27,28)/t15-/m1/s1

Property Name	Value
Molecular Weight	404.15
AlogP	6.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	53.6
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	29.0

Property Name

Value

Molecular Weight

404.15

AlogP

6.17

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

53.6

Molecular species

None

Aromatic Rings

4.0

Heavy Atoms

29.0

Resources	Reference
NORMAN SUSDAT
PubChem	10862355

Resources

Reference

NORMAN SUSDAT

PubChem

10862355


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-[5-(4-FLUORO-PHENYL)-2-METHYLSULFANYL-3H-IMIDAZOL-4-YL]-PYRIDIN-2-YL}-(1-PHENYL-ETHYL)-AMINE

Structure

Physicochemical Descriptors

Cross References