EcoDrugPlus


Synonyms	HT-100 Halocur Halofuginon Halofuginone Ht-100
Status
Molecule Category	UNKNOWN
UNII	L31MM1385E

Synonyms

HT-100

Halocur

Halofuginon

Halofuginone

Ht-100

Status

Molecule Category

UNKNOWN

UNII

L31MM1385E


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


InChI Key	LVASCWIMLIKXLA-UHFFFAOYSA-N
Smiles	O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChI	InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2

InChI Key

LVASCWIMLIKXLA-UHFFFAOYSA-N

Smiles

O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O

InChI

InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2

Property Name	Value
Molecular Formula	C16H17BrClN3O3
Molecular Weight	414.69
AlogP	1.88
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	84.22
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H17BrClN3O3

Molecular Weight

414.69

AlogP

1.88

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

84.22

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

24.0

Resources	Reference
ChEMBL	CHEMBL1197091
FDA SRS	L31MM1385E
Human Metabolome Database	HMDB0031784
Guide to Pharmacology	10153
PubChem	456390
SureChEMBL	SCHEMBL1937106

Resources

Reference

ChEMBL

CHEMBL1197091

FDA SRS

L31MM1385E

Human Metabolome Database

HMDB0031784

Guide to Pharmacology

10153

PubChem

456390

SureChEMBL

SCHEMBL1937106


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).

HALOFUGINONE

Structure

Physicochemical Descriptors

Cross References