EcoDrugPlus


Synonyms	Zamicastat
Status
Molecule Category	Free-form
UNII	YLU32D0DNV
EPA CompTox	DTXSID80148358

Synonyms

Zamicastat

Status

Molecule Category

Free-form

UNII

YLU32D0DNV

EPA CompTox

DTXSID80148358


InChI Key	ZSSLCFLHEFXANG-GOSISDBHSA-N
Smiles	Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2
InChI	InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1

InChI Key

ZSSLCFLHEFXANG-GOSISDBHSA-N

Smiles

Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2

InChI

InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1

Property Name	Value
Molecular Formula	C21H21F2N3OS
Molecular Weight	401.48
AlogP	4.33
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	41.98
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H21F2N3OS

Molecular Weight

401.48

AlogP

4.33

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

41.98

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

28.0

Mechanism of Action	Action	Reference
Dopamine beta-hydroxylase inhibitor	INHIBITOR	PubMed Other

Mechanism of Action

Action

Reference

Dopamine beta-hydroxylase inhibitor

INHIBITOR

PubMed Other

Resources	Reference
ChEMBL	CHEMBL4594440
FDA SRS	YLU32D0DNV
PubChem	25052630
SureChEMBL	SCHEMBL2832423

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

ZAMICASTAT

Structure

Physicochemical Descriptors

Pharmacology

Cross References