EcoDrugPlus


Synonyms	C-0105 C0105 C0105M Filora PTI-125 PTI-910 Simufilam
Status
Molecule Category	Free-form
UNII	6NV440YIO0

Synonyms

C-0105

C0105

C0105M

Filora

PTI-125

PTI-910

Simufilam

Status

Molecule Category

Free-form

UNII

6NV440YIO0


InChI Key	BSQPTZYKCAULBH-UHFFFAOYSA-N
Smiles	CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1
InChI	InChI=1S/C15H21N3O/c1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13/h2-6,16H,7-12H2,1H3

InChI Key

BSQPTZYKCAULBH-UHFFFAOYSA-N

Smiles

CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1

InChI

InChI=1S/C15H21N3O/c1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13/h2-6,16H,7-12H2,1H3

Property Name	Value
Molecular Formula	C15H21N3O
Molecular Weight	259.35
AlogP	1.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	35.58
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H21N3O

Molecular Weight

259.35

AlogP

1.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

35.58

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

19.0

Resources	Reference
ChEMBL	CHEMBL4650230
FDA SRS	6NV440YIO0

Resources

Reference

ChEMBL

CHEMBL4650230

FDA SRS

6NV440YIO0

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

SIMUFILAM

Structure

Physicochemical Descriptors

Cross References