EcoDrugPlus


Keyword(s):	Human Metabolites ; Drinking Water Chemicals ; Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID9022940

Keyword(s):

Human Metabolites ; Drinking Water Chemicals ; Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID9022940


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


InChI Key	HSUGRBWQSSZJOP-RTWAWAEBSA-N
Smiles	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChI	InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1

InChI Key

HSUGRBWQSSZJOP-RTWAWAEBSA-N

Smiles

COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1

InChI

InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1

Property Name	Value
Molecular Formula	C22H26N2O4S
Molecular Weight	414.16
AlogP	3.37
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	59.08
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H26N2O4S

Molecular Weight

414.16

AlogP

3.37

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

6.0

Polar Surface Area

59.08

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	42399-41-7
NORMAN SUSDAT
PubChem	39186

Resources

Reference

CAS NUMBER

42399-41-7

NORMAN SUSDAT

PubChem

39186


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).

(+)-DILTIAZEM

Structure

Physicochemical Descriptors

Cross References