EcoDrugPlus


Synonyms	Tefinostat
Status
Molecule Category	Free-form
UNII	ZAU91150SB
EPA CompTox	DTXSID00238568

Synonyms

Tefinostat

Status

Molecule Category

Free-form

UNII

ZAU91150SB

EPA CompTox

DTXSID00238568


InChI Key	GLNWREBYRLDPQP-MHZLTWQESA-N
Smiles	O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO
InChI	InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1

InChI Key

GLNWREBYRLDPQP-MHZLTWQESA-N

Smiles

O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO

InChI

InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1

Property Name	Value
Molecular Formula	C28H37N3O5
Molecular Weight	495.62
AlogP	4.79
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	116.76
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H37N3O5

Molecular Weight

495.62

AlogP

4.79

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

116.76

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

36.0

Resources	Reference
ChEMBL	CHEMBL4297582
DrugBank	DB15321
FDA SRS	ZAU91150SB
PubChem	15940949
SureChEMBL	SCHEMBL1491466
ZINC	ZINC000034775091

Resources

Reference

ChEMBL

DrugBank

FDA SRS

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

TEFINOSTAT

Structure

Physicochemical Descriptors

Cross References