EcoDrugPlus


Synonyms	CYR-101 CYR-101 HYDROCHLORIDE DIHYDRATE MIN-101 MT-210 Min-101 Roluperidone hydrochloride
Status
Molecule Category	Salt-form
UNII	WFL7TF8DTP

Synonyms

CYR-101

CYR-101 HYDROCHLORIDE DIHYDRATE

MIN-101

MT-210

Min-101

Roluperidone hydrochloride

Status

Molecule Category

Salt-form

UNII

WFL7TF8DTP


InChI Key	NZKANSJXJCILHS-UHFFFAOYSA-N
Smiles	Cl.O.O.O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChI	InChI=1S/C22H23FN2O2.ClH.2H2O/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27;;;/h1-8,16H,9-15H2;1H;2*1H2

InChI Key

NZKANSJXJCILHS-UHFFFAOYSA-N

Smiles

Cl.O.O.O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1

InChI

InChI=1S/C22H23FN2O2.ClH.2H2O/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27;;;/h1-8,16H,9-15H2;1H;2*1H2

Property Name	Value
Molecular Formula	C22H28ClFN2O4
Molecular Weight	438.93
AlogP	3.38
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	40.62
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H28ClFN2O4

Molecular Weight

438.93

AlogP

3.38

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

40.62

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

27.0

Resources	Reference
ChEMBL	CHEMBL4298043
FDA SRS	WFL7TF8DTP
PubChem	21078080
SureChEMBL	SCHEMBL5253902

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...

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Last update: Monday, 3 November 2025

ROLUPERIDONE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References