EcoDrugPlus


Synonyms	Dersalazine UR-12746
Status
Molecule Category	UNKNOWN
UNII	WS1IH75AJT

Synonyms

Dersalazine

UR-12746

Status

Molecule Category

UNKNOWN

UNII

WS1IH75AJT


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


InChI Key	RIRCDXXMYTZTPE-SDYUWQRISA-N
Smiles	Cc1nc2ccccc2n1CC1CCN(C(=O)/C=C(/c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1
InChI	InChI=1S/C36H33N5O4/c1-24-37-32-9-5-6-10-33(32)41(24)23-25-17-19-40(20-18-25)35(43)22-30(26-7-3-2-4-8-26)27-11-13-28(14-12-27)38-39-29-15-16-34(42)31(21-29)36(44)45/h2-16,21-22,25,42H,17-20,23H2,1H3,(H,44,45)/b30-22-,39-38+

InChI Key

RIRCDXXMYTZTPE-SDYUWQRISA-N

Smiles

Cc1nc2ccccc2n1CC1CCN(C(=O)/C=C(/c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1

InChI

InChI=1S/C36H33N5O4/c1-24-37-32-9-5-6-10-33(32)41(24)23-25-17-19-40(20-18-25)35(43)22-30(26-7-3-2-4-8-26)27-11-13-28(14-12-27)38-39-29-15-16-34(42)31(21-29)36(44)45/h2-16,21-22,25,42H,17-20,23H2,1H3,(H,44,45)/b30-22-,39-38+

Property Name	Value
Molecular Formula	C36H33N5O4
Molecular Weight	599.69
AlogP	7.53
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	120.38
Molecular species	ACID
Aromatic Rings	5.0
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C36H33N5O4

Molecular Weight

599.69

AlogP

7.53

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

120.38

Molecular species

ACID

Aromatic Rings

5.0

Heavy Atoms

45.0

Resources	Reference
ChEMBL	CHEMBL2106406
FDA SRS	WS1IH75AJT
PubChem	9808813
ZINC	ZINC000084758957

Resources

Reference

ChEMBL

FDA SRS

PubChem

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).

DERSALAZINE

Structure

Physicochemical Descriptors

Cross References