EcoDrugPlus


Synonyms	NSC-748492 Remetinostat SHP-141
Status
Molecule Category	Free-form
UNII	37NT056AT4
EPA CompTox	DTXSID20647779


InChI Key	XDZAHHULFQIBFE-UHFFFAOYSA-N
Smiles	COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1
InChI	InChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C16H21NO6
Molecular Weight	323.35
AlogP	2.22
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	101.93
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Resources	Reference
ChEMBL	CHEMBL3707219
DrugBank	DB14869
FDA SRS	37NT056AT4
PubChem	24875489
SureChEMBL	SCHEMBL12682510

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

REMETINOSTAT

Structure

Physicochemical Descriptors

Related Entries

Cross References