EcoDrugPlus


Synonyms	AS-3201 Ranirestat
Status
Molecule Category	Free-form
UNII	Z26P56GFTV
EPA CompTox	DTXSID80163642

Synonyms

AS-3201

Ranirestat

Status

Molecule Category

Free-form

UNII

Z26P56GFTV

EPA CompTox

DTXSID80163642


InChI Key	QCVNMNYRNIMDKV-QGZVFWFLSA-N
Smiles	O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12
InChI	InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1

InChI Key

QCVNMNYRNIMDKV-QGZVFWFLSA-N

Smiles

O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12

InChI

InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1

Property Name	Value
Molecular Formula	C17H11BrFN3O4
Molecular Weight	420.19
AlogP	1.31
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	88.48
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H11BrFN3O4

Molecular Weight

420.19

AlogP

1.31

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

88.48

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

26.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	15-15	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

15-15

Resources	Reference
ChEMBL	CHEMBL334830
DrugBank	DB05327
FDA SRS	Z26P56GFTV
PubChem	153948
SureChEMBL	SCHEMBL498993
ZINC	ZINC000000598422

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

RANIRESTAT

Structure

Physicochemical Descriptors

Pharmacology

Cross References