EcoDrugPlus


Synonyms	Ensifentrine Ls-193,855 Ls-193855 RPL-554 RPL554
Status
Molecule Category	Free-form
UNII	3E3D8T1GIX
EPA CompTox	DTXSID00183983

Synonyms

Ensifentrine

Ls-193,855

Ls-193855

RPL-554

RPL554

Status

Molecule Category

Free-form

UNII

3E3D8T1GIX

EPA CompTox

DTXSID00183983


InChI Key	CSOBIBXVIYAXFM-BYNJWEBRSA-N
Smiles	COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC2
InChI	InChI=1S/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/b29-23+

InChI Key

CSOBIBXVIYAXFM-BYNJWEBRSA-N

Smiles

COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC2

InChI

InChI=1S/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/b29-23+

Property Name	Value
Molecular Formula	C26H31N5O4
Molecular Weight	477.57
AlogP	2.72
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	112.87
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C26H31N5O4

Molecular Weight

477.57

AlogP

2.72

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

112.87

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

35.0

Resources	Reference
ChEMBL	CHEMBL4594287
FDA SRS	3E3D8T1GIX
SureChEMBL	SCHEMBL625876
ZINC	ZINC000000602859

Resources

Reference

ChEMBL

FDA SRS

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

ENSIFENTRINE

Structure

Physicochemical Descriptors

Cross References