EcoDrugPlus


Trade Names	CHYMEX
Synonyms	BTPABA PFT BTPABA, PFT BTPABA-PFT BTPABAPFT Bentiromide Chymex E-2663
Status
Molecule Category	Free-form
ATC	V04CK03
UNII	239IF5W61J
EPA CompTox	DTXSID2048377

Trade Names

CHYMEX

Synonyms

BTPABA PFT

BTPABA, PFT

BTPABA-PFT

BTPABAPFT

Bentiromide

Chymex

E-2663

Status

Molecule Category

Free-form

ATC

V04CK03

UNII

239IF5W61J

EPA CompTox

DTXSID2048377


InChI Key	SPPTWHFVYKCNNK-FQEVSTJZSA-N
Smiles	O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1
InChI	InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1

InChI Key

SPPTWHFVYKCNNK-FQEVSTJZSA-N

Smiles

O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1

InChI

InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1

Property Name	Value
Molecular Formula	C23H20N2O5
Molecular Weight	404.42
AlogP	3.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	115.73
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H20N2O5

Molecular Weight

404.42

AlogP

3.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

115.73

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

30.0

Resources	Reference
ChEBI	31263
ChEMBL	CHEMBL1200368
DrugBank	DB00522
DrugCentral	316
FDA SRS	239IF5W61J
Human Metabolome Database	HMDB0014663
PubChem	6957673
SureChEMBL	SCHEMBL151634
ZINC	ZINC000000608204

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENTIROMIDE

Structure

Physicochemical Descriptors

Cross References