EcoDrugPlus


Synonyms	Debrisoquin sulfate Debrisoquin sulphate Debrisoquine sulfate Declinax NSC-139330 RO 5-3307/1
Status
Molecule Category	Salt-form
UNII	Q94064N9NW
EPA CompTox	DTXSID2047775

Synonyms

Debrisoquin sulfate

Debrisoquin sulphate

Debrisoquine sulfate

Declinax

NSC-139330

RO 5-3307/1

Status

Molecule Category

Salt-form

UNII

Q94064N9NW

EPA CompTox

DTXSID2047775


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


InChI Key	CAYGYVYWRIHZCQ-UHFFFAOYSA-N
Smiles	N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O
InChI	InChI=1S/2C10H13N3.H2O4S/c211-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h21-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)

InChI Key

CAYGYVYWRIHZCQ-UHFFFAOYSA-N

Smiles

N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O

InChI

InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)

Property Name	Value
Molecular Formula	C20H28N6O4S
Molecular Weight	448.55
AlogP	0.94
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	0.0
Polar Surface Area	53.11
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C20H28N6O4S

Molecular Weight

448.55

AlogP

0.94

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

0.0

Polar Surface Area

53.11

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

13.0

Resources	Reference
ChEBI	50973
ChEMBL	CHEMBL1593558
FDA SRS	Q94064N9NW
PubChem	11391
SureChEMBL	SCHEMBL122316

Resources

Reference

ChEBI

ChEMBL

FDA SRS

PubChem

SureChEMBL


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).

DEBRISOQUIN SULFATE

Structure

Physicochemical Descriptors

Cross References