EcoDrugPlus


Synonyms	CV 58903 CV-58903 NSC-43842 NSC-58991 NSC-59182 SKF-8318 Xanalamine Xenalamine Xenazoic acid Xenovis
Status
Molecule Category	Free-form
UNII	KDU8VH09O8

Synonyms

CV 58903

CV-58903

NSC-43842

NSC-58991

NSC-59182

SKF-8318

Xanalamine

Xenalamine

Xenazoic acid

Xenovis

Status

Molecule Category

Free-form

UNII

KDU8VH09O8


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


InChI Key	BPOMPTVRBWXZBY-UHFFFAOYSA-N
Smiles	CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(-c2ccccc2)cc1
InChI	InChI=1S/C23H21NO4/c1-2-28-22(24-20-14-12-19(13-15-20)23(26)27)21(25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-15,22,24H,2H2,1H3,(H,26,27)

InChI Key

BPOMPTVRBWXZBY-UHFFFAOYSA-N

Smiles

CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(-c2ccccc2)cc1

InChI

InChI=1S/C23H21NO4/c1-2-28-22(24-20-14-12-19(13-15-20)23(26)27)21(25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-15,22,24H,2H2,1H3,(H,26,27)

Property Name	Value
Molecular Formula	C23H21NO4
Molecular Weight	375.42
AlogP	4.71
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	75.63
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H21NO4

Molecular Weight

375.42

AlogP

4.71

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

75.63

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

28.0

Resources	Reference
ChEMBL	CHEMBL1909289
FDA SRS	KDU8VH09O8
PubChem	239062
SureChEMBL	SCHEMBL467455

Resources

Reference

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).

XENAZOIC ACID

Structure

Physicochemical Descriptors

Cross References