EcoDrugPlus


Synonyms	FMI MIN-101 FREE BASE Roluperidone
Status
Molecule Category	UNKNOWN
UNII	4P31I0M3BF
EPA CompTox	DTXSID10189512

Synonyms

FMI

MIN-101 FREE BASE

Roluperidone

Status

Molecule Category

UNKNOWN

UNII

4P31I0M3BF

EPA CompTox

DTXSID10189512


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	RNRYULFRLCBRQS-UHFFFAOYSA-N
Smiles	O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChI	InChI=1S/C22H23FN2O2/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

InChI Key

RNRYULFRLCBRQS-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C22H23FN2O2/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

Property Name	Value
Molecular Formula	C22H23FN2O2
Molecular Weight	366.44
AlogP	3.38
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
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

C22H23FN2O2

Molecular Weight

366.44

AlogP

3.38

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

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	CHEMBL4297605
DrugBank	DB13080
FDA SRS	4P31I0M3BF
PubChem	9799284
SureChEMBL	SCHEMBL5252391

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ROLUPERIDONE

Structure

Physicochemical Descriptors

Cross References