EcoDrugPlus


Synonyms	Nepicastat SYN-117 SYN117
Status
Molecule Category	UNKNOWN
UNII	VPG12K4540
EPA CompTox	DTXSID80169740

Synonyms

Nepicastat

SYN-117

SYN117

Status

Molecule Category

UNKNOWN

UNII

VPG12K4540

EPA CompTox

DTXSID80169740


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


InChI Key	YZZVIKDAOTXDEB-JTQLQIEISA-N
Smiles	NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
InChI	InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1

InChI Key

YZZVIKDAOTXDEB-JTQLQIEISA-N

Smiles

NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1

InChI

InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1

Property Name	Value
Molecular Formula	C14H15F2N3S
Molecular Weight	295.36
AlogP	2.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	43.84
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H15F2N3S

Molecular Weight

295.36

AlogP

2.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

43.84

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

20.0

Resources	Reference
ChEBI	139334
ChEMBL	CHEMBL1188395
DrugBank	DB12979
FDA SRS	VPG12K4540
Guide to Pharmacology	6630
PubChem	9796181
SureChEMBL	SCHEMBL662220
ZINC	ZINC000003936852

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

Guide to Pharmacology

PubChem

SureChEMBL

ZINC


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).

NEPICASTAT

Structure

Physicochemical Descriptors

Cross References