EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20237432

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20237432


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


InChI Key	FRCAJBYHCIPLTD-OCEACIFDSA-N
Smiles	CCC(=O)OCCN(CCOC(=O)CC)c1c(OC)cc(N=Nc2ncc(s2)[N+](=O)[O-])c(NC(=O)C)c1
InChI	InChI=1S/C22H28N6O8S/c1-5-20(30)35-9-7-27(8-10-36-21(31)6-2)17-11-15(24-14(3)29)16(12-18(17)34-4)25-26-22-23-13-19(37-22)28(32)33/h11-13H,5-10H2,1-4H3,(H,24,29)/b26-25+

InChI Key

FRCAJBYHCIPLTD-OCEACIFDSA-N

Smiles

CCC(=O)OCCN(CCOC(=O)CC)c1c(OC)cc(N=Nc2ncc(s2)[N+](=O)[O-])c(NC(=O)C)c1

InChI

InChI=1S/C22H28N6O8S/c1-5-20(30)35-9-7-27(8-10-36-21(31)6-2)17-11-15(24-14(3)29)16(12-18(17)34-4)25-26-22-23-13-19(37-22)28(32)33/h11-13H,5-10H2,1-4H3,(H,24,29)/b26-25+

Property Name	Value
Molecular Formula	C22H28N6O8S1
Molecular Weight	536.17
AlogP	4.8
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	178.41
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C22H28N6O8S1

Molecular Weight

536.17

AlogP

4.8

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

178.41

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	88938-56-1
NORMAN SUSDAT
PubChem	56843834
ChemSpider	21165326.0

Resources

Reference

CAS NUMBER

88938-56-1

NORMAN SUSDAT

PubChem

56843834

ChemSpider

21165326.0


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).

((5-ACETAMIDO-4-((5-NITROTHIAZOL-2-YL)AZO)-2-METHOXYPHENYL)IMINO)DIETHYL DIPROPIONATE

Structure

Physicochemical Descriptors

Cross References